1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid

C16H17FN4O3 — CID 129469988

IUPAC1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
SMILESC[C@H]1C[C@@H](c2cccc(F)c2)N(C(=O)Cn2cc(C(=O)O)nn2)C1
InChIInChI=1S/C16H17FN4O3/c1-10-5-14(11-3-2-4-12(17)6-11)21(7-10)15(22)9-20-8-13(16(23)24)18-19-20/h2-4,6,8,10,14H,5,7,9H2,1H3,(H,23,24)/t10-,14-/m0/s1
InChIKeyLTIDFUHYQSHPEL-HZMBPMFUSA-N
MW332.34 g/mol
LogP1.73
Rot. Bonds4

About 1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 129469988) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is 1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID129469988
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Name1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
SMILESC[C@H]1C[C@@H](c2cccc(F)c2)N(C(=O)Cn2cc(C(=O)O)nn2)C1
InChIInChI=1S/C16H17FN4O3/c1-10-5-14(11-3-2-4-12(17)6-11)21(7-10)15(22)9-20-8-13(16(23)24)18-19-20/h2-4,6,8,10,14H,5,7,9H2,1H3,(H,23,24)/t10-,14-/m0/s1
InChIKeyLTIDFUHYQSHPEL-HZMBPMFUSA-N
XLogP1.73
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-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

2-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]ethanone
CID 119329380
2-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]ethanone;hydrochloride
CID 119329379
4-[2-(3-fluorophenyl)-4-methylpyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 120692128
1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 119793860
1-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
CID 95979608
2-(cyclopropylmethylamino)-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]ethanone
CID 119793865
2-(3-fluorophenyl)-N,4-dimethylpyrrolidine-1-carboxamide
CID 136528712
7-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119793846
1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-pyrrolidin-2-ylethanone
CID 119793879
4-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-3-methoxybutan-1-one;hydrochloride
CID 120592747
(2R)-2-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]propan-1-one
CID 119329386
1-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289938

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid (CID 129469988) is 1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid is C[C@H]1C[C@@H](c2cccc(F)c2)N(C(=O)Cn2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is LTIDFUHYQSHPEL-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H17FN4O3/c1-10-5-14(11-3-2-4-12(17)6-11)21(7-10)15(22)9-20-8-13(16(23)24)18-19-20/h2-4,6,8,10,14H,5,7,9H2,1H3,(H,23,24)/t10-,14-/m0/s1.
What are the key properties of 1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 332.34 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 129469988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).