N-BOC-SITAGLIPTIN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C21H23F6N5O3
Molecular Weight	507.4294
Optical Activity	( + )
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

SMILES

CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC3=C(F)C=C(F)C(F)=C3

InChI

InChIKey=RHCVXZBZEKGRQP-GFCCVEGCSA-N

InChI=1S/C21H23F6N5O3/c1-20(2,3)35-19(34)28-12(6-11-7-14(23)15(24)9-13(11)22)8-17(33)31-4-5-32-16(10-31)29-30-18(32)21(25,26)27/h7,9,12H,4-6,8,10H2,1-3H3,(H,28,34)/t12-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C21H23F6N5O3
Molecular Weight	507.4294
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

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

Approval Year

Substance Class	Chemical
Record UNII	C2VCH5A4VG
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

N-BOC-SITAGLIPTIN

Common Name

English

1,1-DIMETHYLETHYL N-((1R)-3-(5,6-DIHYDRO-3-(TRIFLUOROMETHYL)-1,2,4-TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)-3-OXO-1-((2,4,5-TRIFLUOROPHENYL)METHYL)PROPYL)CARBAMATE

Preferred Name

English

CARBAMIC ACID, N-((1R)-3-(5,6-DIHYDRO-3-(TRIFLUOROMETHYL)-1,2,4-TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)-3-OXO-1-((2,4,5-TRIFLUOROPHENYL)METHYL)PROPYL)-, 1,1-DIMETHYLETHYL ESTER

Systematic Name

English

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Code System

Code

Type

Description

PUBCHEM

46836576

PRIMARY

CAS

486460-23-5

PRIMARY

EPA CompTox

DTXSID20676589

PRIMARY

FDA UNII

C2VCH5A4VG

PRIMARY

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Related Record

Type

Details


					TS63EW8X6F

Sitagliptin Phosphate

PARENT -> IMPURITY

Comments:

N-Boc Sitagliptin is controlled to "Not More Than 0.10%" in Sitagliptin base (under any unspecified impurity)

Amount:

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