rel-Ethyl (?R,?S)-?-(4-methoxybenzoyl)-?-(nitromethyl)-1,3-benzodioxole-5-propanoate

Details

Stereochemistry	RACEMIC
Molecular Formula	C21H21NO8
Molecular Weight	415.3933
Optical Activity	( + / - )
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of rel-Ethyl (?R,?S)-?-(4-methoxybenzoyl)-?-(nitromethyl)-1,3-benzodioxole-5-propanoate

Structure Search

SMILES

CCOC(=O)[C@H]([C@H](C[N+]([O-])=O)C1=CC=C2OCOC2=C1)C(=O)C3=CC=C(OC)C=C3

InChI

InChIKey=QPSKREVTKUBJMA-VQIMIIECSA-N

InChI=1S/C21H21NO8/c1-3-28-21(24)19(20(23)13-4-7-15(27-2)8-5-13)16(11-22(25)26)14-6-9-17-18(10-14)30-12-29-17/h4-10,16,19H,3,11-12H2,1-2H3/t16-,19-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C21H21NO8
Molecular Weight	415.3933
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 19:45:01 GMT 2025` Edited by `admin` on `Wed Apr 02 19:45:01 GMT 2025`
Record UNII	MJ9DCA8J8C
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

1,3-Benzodioxole-5-propanoic acid, ?-(4-methoxybenzoyl)-?-(nitromethyl)-, ethyl ester, (?R,?S)-rel-

Preferred Name

English

rel-Ethyl (?R,?S)-?-(4-methoxybenzoyl)-?-(nitromethyl)-1,3-benzodioxole-5-propanoate

Systematic Name

English

Code System Code Type Description

PUBCHEM

124581387

Created by admin on Wed Apr 02 19:45:01 GMT 2025 , Edited by admin on Wed Apr 02 19:45:01 GMT 2025

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CAS

209164-42-1

Created by admin on Wed Apr 02 19:45:01 GMT 2025 , Edited by admin on Wed Apr 02 19:45:01 GMT 2025

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FDA UNII

MJ9DCA8J8C

Created by admin on Wed Apr 02 19:45:01 GMT 2025 , Edited by admin on Wed Apr 02 19:45:01 GMT 2025

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