2-chloro-4-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid

C18H21ClN4O2 — CID 136583262

IUPAC2-chloro-4-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC[C@H]2Cn2cc(C3CC3)nn2)cc1Cl
InChIInChI=1S/C18H21ClN4O2/c19-16-8-12(3-6-15(16)18(24)25)9-22-7-1-2-14(22)10-23-11-17(20-21-23)13-4-5-13/h3,6,8,11,13-14H,1-2,4-5,7,9-10H2,(H,24,25)/t14-/m0/s1
InChIKeySOTWADHNMDFPMF-AWEZNQCLSA-N
MW360.85 g/mol
LogP3.17
Rot. Bonds6

About 2-chloro-4-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid

2-chloro-4-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 136583262) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 2-chloro-4-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID136583262
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name2-chloro-4-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC[C@H]2Cn2cc(C3CC3)nn2)cc1Cl
InChIInChI=1S/C18H21ClN4O2/c19-16-8-12(3-6-15(16)18(24)25)9-22-7-1-2-14(22)10-23-11-17(20-21-23)13-4-5-13/h3,6,8,11,13-14H,1-2,4-5,7,9-10H2,(H,24,25)/t14-/m0/s1
InChIKeySOTWADHNMDFPMF-AWEZNQCLSA-N
XLogP3.17
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

5-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 154788648
2-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
CID 138004066
1-[[1-[(4-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]-N-cyclopentyltriazole-4-carboxamide
CID 171144200
N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144124
(2-cyclopropyl-1H-pyrrol-3-yl)-[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 120965728
2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine
CID 103041371
[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 120949851
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine
CID 103041314
5-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 136583254
2-chloro-3-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 136583251
(2R)-1-[2-(4-cyclopropyltriazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371665

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-chloro-4-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid (CID 136583262) is 2-chloro-4-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC[C@H]2Cn2cc(C3CC3)nn2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is SOTWADHNMDFPMF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c19-16-8-12(3-6-15(16)18(24)25)9-22-7-1-2-14(22)10-23-11-17(20-21-23)13-4-5-13/h3,6,8,11,13-14H,1-2,4-5,7,9-10H2,(H,24,25)/t14-/m0/s1.
What are the key properties of 2-chloro-4-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid?
2-chloro-4-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 360.85 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(2S)-2-[(4-cyclopropyltriazol-1-yl)methyl]pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 136583262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).