Ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylate (S)-mandelic acid

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C21H23NO5.C8H8O3
Molecular Weight	521.5583
Optical Activity	( + )
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of Ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylate (S)-mandelic acid

Structure Search

SMILES

O[C@H](C(O)=O)C1=CC=CC=C1.CCOC(=O)[C@@H]2[C@H](CN[C@H]2C3=CC=C(OC)C=C3)C4=CC=C5OCOC5=C4

InChI

InChIKey=ULRXPSYRJUVLAN-ZGBWKZAISA-N

InChI=1S/C21H23NO5.C8H8O3/c1-3-25-21(23)19-16(14-6-9-17-18(10-14)27-12-26-17)11-22-20(19)13-4-7-15(24-2)8-5-13;9-7(8(10)11)6-4-2-1-3-5-6/h4-10,16,19-20,22H,3,11-12H2,1-2H3;1-5,7,9H,(H,10,11)/t16-,19-,20+;7-/m10/s1

HIDE SMILES / InChI

Molecular Formula	C8H8O3
Molecular Weight	152.1473
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	C21H23NO5
Molecular Weight	369.411
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	3 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 21:01:16 GMT 2025` Edited by `admin` on `Wed Apr 02 21:01:16 GMT 2025`
Record UNII	H7H9DV8DZ6
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-, ethyl ester, (2R,3R,4S)-, (?S)-?-hydroxybenzeneacetate

Preferred Name

English

Ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylate (S)-mandelic acid

Common Name

English

3-Pyrrolidinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-, ethyl ester, [2R-(2?,3?,4?)]-, (S)-?-hydroxybenzeneacetate

Systematic Name

English

Benzeneacetic acid, ?-hydroxy-, (?S)-, compd. with (2R,3R,4S)-ethyl 4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylate (1:1)

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID70724943

Created by admin on Wed Apr 02 21:01:16 GMT 2025 , Edited by admin on Wed Apr 02 21:01:16 GMT 2025

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PUBCHEM

57375466

Created by admin on Wed Apr 02 21:01:16 GMT 2025 , Edited by admin on Wed Apr 02 21:01:16 GMT 2025

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CAS

195708-14-6

Created by admin on Wed Apr 02 21:01:16 GMT 2025 , Edited by admin on Wed Apr 02 21:01:16 GMT 2025

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FDA UNII

H7H9DV8DZ6

Created by admin on Wed Apr 02 21:01:16 GMT 2025 , Edited by admin on Wed Apr 02 21:01:16 GMT 2025

PRIMARY

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Ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylate

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