(3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H13F3N4O3 — CID 120951331

IUPAC(3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nnn1C
InChIInChI=1S/C11H13F3N4O3/c1-5-8(15-16-17(5)2)9(19)18-3-6(10(20)21)7(4-18)11(12,13)14/h6-7H,3-4H2,1-2H3,(H,20,21)/t6-,7-/m1/s1
InChIKeyUCBJZZICRMCNRW-RNFRBKRXSA-N
MW306.24 g/mol
LogP0.46
Rot. Bonds2

About (3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951331) has the molecular formula C11H13F3N4O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is (3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951331
Molecular FormulaC11H13F3N4O3
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC Name(3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nnn1C
InChIInChI=1S/C11H13F3N4O3/c1-5-8(15-16-17(5)2)9(19)18-3-6(10(20)21)7(4-18)11(12,13)14/h6-7H,3-4H2,1-2H3,(H,20,21)/t6-,7-/m1/s1
InChIKeyUCBJZZICRMCNRW-RNFRBKRXSA-N
XLogP0.46
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-1-[1-(4-methoxyphenyl)-5-methyltriazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950180
(3S,4S)-1-(2,5-dimethylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951643
(3S,4S)-1-(4-methyl-1H-pyrrole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951776
(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950097
(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951094
(3S,4S)-1-(5-methyl-1H-pyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949289
(3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951143
(3S,4S)-1-(2-methyl-1H-pyrrole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120974163
(3S,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950516
(3R,4R)-1-[6-(dimethylamino)pyridazine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 166254691
(3S,4S)-1-(4-fluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950882
(3S,4S)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951778

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951331) is (3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)nnn1C.
What is the InChIKey of (3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UCBJZZICRMCNRW-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H13F3N4O3/c1-5-8(15-16-17(5)2)9(19)18-3-6(10(20)21)7(4-18)11(12,13)14/h6-7H,3-4H2,1-2H3,(H,20,21)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1,5-dimethyltriazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).