(3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

C14H14N4O3 — CID 95138225

IUPAC(3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(Cc2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C14H14N4O3/c19-12-6-10(14(20)21)7-18(12)8-11-15-13(17-16-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,20,21)(H,15,16,17)/t10-/m1/s1
InChIKeyASZFPRDEBJRNJC-SNVBAGLBSA-N
MW286.29 g/mol
LogP0.90
Rot. Bonds4

About (3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

(3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 95138225) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is (3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID95138225
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name(3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC(=O)N(Cc2nc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C14H14N4O3/c19-12-6-10(14(20)21)7-18(12)8-11-15-13(17-16-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,20,21)(H,15,16,17)/t10-/m1/s1
InChIKeyASZFPRDEBJRNJC-SNVBAGLBSA-N
XLogP0.90
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3S)-5-oxo-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 95123541
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 50965200
1-[(4-bromo-1H-benzimidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 167767414
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 120566669
(3R)-1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94068392
1-cyclopropyl-6-oxo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-3-carboxamide
CID 72859646
(3S)-5-oxo-1-[(2-pyrazol-1-ylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 95142649
1-(1H-indazol-4-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691481
1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117168
5-oxo-1-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 50978202
1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691484

Frequently Asked Questions

What is the IUPAC name of (3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid (CID 95138225) is (3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CC(=O)N(Cc2nc(-c3ccccc3)n[nH]2)C1.
What is the InChIKey of (3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ASZFPRDEBJRNJC-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H14N4O3/c19-12-6-10(14(20)21)7-18(12)8-11-15-13(17-16-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,20,21)(H,15,16,17)/t10-/m1/s1.
What are the key properties of (3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
(3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-oxo-1-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95138225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).