1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C13H13N3O3 — CID 63007156

IUPAC1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc3nc[nH]c3c2)C1
InChIInChI=1S/C13H13N3O3/c17-12(16-4-3-9(6-16)13(18)19)8-1-2-10-11(5-8)15-7-14-10/h1-2,5,7,9H,3-4,6H2,(H,14,15)(H,18,19)
InChIKeySQIFNTAFIBPKGQ-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.11
Rot. Bonds2

About 1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid

1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63007156) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID63007156
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc3nc[nH]c3c2)C1
InChIInChI=1S/C13H13N3O3/c17-12(16-4-3-9(6-16)13(18)19)8-1-2-10-11(5-8)15-7-14-10/h1-2,5,7,9H,3-4,6H2,(H,14,15)(H,18,19)
InChIKeySQIFNTAFIBPKGQ-UHFFFAOYSA-N
XLogP1.11
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminopiperidin-1-yl)-(3H-benzimidazol-5-yl)methanone
CID 61296468
3H-benzimidazol-5-yl-(3,4-dimethylpiperazin-1-yl)methanone
CID 63605111
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl(3H-benzimidazol-5-yl)methanone
CID 60960326
[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 95339891
1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 110089596
(3R)-1-(2-methyl-3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 125025602
3H-benzimidazol-5-yl-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone
CID 126946356
3H-benzimidazol-5-yl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
CID 99873270
3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56886998
3H-benzimidazol-5-yl-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90586479
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
3H-benzimidazol-5-yl-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150916

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 63007156) is 1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2ccc3nc[nH]c3c2)C1.
What is the InChIKey of 1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SQIFNTAFIBPKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-12(16-4-3-9(6-16)13(18)19)8-1-2-10-11(5-8)15-7-14-10/h1-2,5,7,9H,3-4,6H2,(H,14,15)(H,18,19).
What are the key properties of 1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63007156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).