2-chloro-3-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid

C15H17ClN4O2 — CID 136583251

IUPAC2-chloro-3-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC[C@H]2Cn2ccnn2)c1Cl
InChIInChI=1S/C15H17ClN4O2/c16-14-11(3-1-5-13(14)15(21)22)9-19-7-2-4-12(19)10-20-8-6-17-18-20/h1,3,5-6,8,12H,2,4,7,9-10H2,(H,21,22)/t12-/m0/s1
InChIKeyMVCMHKNHKMDZKV-LBPRGKRZSA-N
MW320.78 g/mol
LogP2.29
Rot. Bonds5

About 2-chloro-3-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid

2-chloro-3-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 136583251) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is 2-chloro-3-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID136583251
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Name2-chloro-3-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCC[C@H]2Cn2ccnn2)c1Cl
InChIInChI=1S/C15H17ClN4O2/c16-14-11(3-1-5-13(14)15(21)22)9-19-7-2-4-12(19)10-20-8-6-17-18-20/h1,3,5-6,8,12H,2,4,7,9-10H2,(H,21,22)/t12-/m0/s1
InChIKeyMVCMHKNHKMDZKV-LBPRGKRZSA-N
XLogP2.29
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-chloro-3-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid (CID 136583251) is 2-chloro-3-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-3-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-chloro-3-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCC[C@H]2Cn2ccnn2)c1Cl.
What is the InChIKey of 2-chloro-3-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is MVCMHKNHKMDZKV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c16-14-11(3-1-5-13(14)15(21)22)9-19-7-2-4-12(19)10-20-8-6-17-18-20/h1,3,5-6,8,12H,2,4,7,9-10H2,(H,21,22)/t12-/m0/s1.
What are the key properties of 2-chloro-3-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid?
2-chloro-3-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 320.78 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 136583251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).