1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid

C12H13N3O2 — CID 120963990

IUPAC1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C12H13N3O2/c16-11(17)8-5-6-15(7-8)12-13-9-3-1-2-4-10(9)14-12/h1-4,8H,5-7H2,(H,13,14)(H,16,17)
InChIKeyDGBOCBWRTIVTAV-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.47
Rot. Bonds2

About 1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid

1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 120963990) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID120963990
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C12H13N3O2/c16-11(17)8-5-6-15(7-8)12-13-9-3-1-2-4-10(9)14-12/h1-4,8H,5-7H2,(H,13,14)(H,16,17)
InChIKeyDGBOCBWRTIVTAV-UHFFFAOYSA-N
XLogP1.47
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(1H-benzimidazol-2-yl)piperidin-4-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 20882839
2-(3-phenylpyrrolidin-1-yl)-1H-benzimidazole
CID 133409902
[(3S)-1-(1H-benzimidazol-2-yl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92716106
1-(1H-benzimidazol-2-yl)-N-(4-methylcyclohexyl)piperidine-4-carboxamide
CID 20882807
1-(6-fluoro-1H-benzimidazol-2-yl)piperidine-4-carboxylic acid
CID 84614259
1-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanol
CID 112627764
1-(6-methyl-1H-benzimidazol-2-yl)piperidine-4-carboxylic acid
CID 3556705
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
[1-(1H-benzimidazol-2-yl)piperidin-4-yl] N-tert-butyl-N-methylcarbamate
CID 54562997
4-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]benzoic acid
CID 18425264
1-(1H-benzimidazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 4130439
(3S)-1-(1H-benzimidazol-2-yl)-N-propylpiperidine-3-carboxamide
CID 92716066

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid (CID 120963990) is 1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is DGBOCBWRTIVTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-11(17)8-5-6-15(7-8)12-13-9-3-1-2-4-10(9)14-12/h1-4,8H,5-7H2,(H,13,14)(H,16,17).
What are the key properties of 1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid?
1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120963990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).