3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid

C20H19N3O3 — CID 56886998

IUPAC3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2CCN(C(=O)c3ccc4nc[nH]c4c3)C2)c1
InChIInChI=1S/C20H19N3O3/c24-19(15-4-5-17-18(10-15)22-12-21-17)23-7-6-14(11-23)8-13-2-1-3-16(9-13)20(25)26/h1-5,9-10,12,14H,6-8,11H2,(H,21,22)(H,25,26)
InChIKeyUTICJKLOKTZJGU-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.97
Rot. Bonds4

About 3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid

3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 56886998) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID56886998
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2CCN(C(=O)c3ccc4nc[nH]c4c3)C2)c1
InChIInChI=1S/C20H19N3O3/c24-19(15-4-5-17-18(10-15)22-12-21-17)23-7-6-14(11-23)8-13-2-1-3-16(9-13)20(25)26/h1-5,9-10,12,14H,6-8,11H2,(H,21,22)(H,25,26)
InChIKeyUTICJKLOKTZJGU-UHFFFAOYSA-N
XLogP2.97
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3H-benzimidazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63007156
(3-aminopiperidin-1-yl)-(3H-benzimidazol-5-yl)methanone
CID 61296468
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
3H-benzimidazol-5-yl-[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone
CID 110106421
3H-benzimidazol-5-yl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672466
3H-benzimidazol-5-yl-[4-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 110745920
[(3S)-3-(azepan-1-ylmethyl)piperidin-1-yl]-(3H-benzimidazol-5-yl)methanone
CID 95339891
N-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 108932762
2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid
CID 122055218
3H-benzimidazol-5-yl-[3-[[3-(methylamino)pyrazin-2-yl]methyl]piperidin-1-yl]methanone
CID 110113275
3-[[(3S)-1-(2-methoxypyridine-3-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95727206
3H-benzimidazol-5-yl-[4-(2-phenylmethoxyethoxy)piperidin-1-yl]methanone
CID 91918384

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid (CID 56886998) is 3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid is O=C(O)c1cccc(CC2CCN(C(=O)c3ccc4nc[nH]c4c3)C2)c1.
What is the InChIKey of 3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is UTICJKLOKTZJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-19(15-4-5-17-18(10-15)22-12-21-17)23-7-6-14(11-23)8-13-2-1-3-16(9-13)20(25)26/h1-5,9-10,12,14H,6-8,11H2,(H,21,22)(H,25,26).
What are the key properties of 3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3H-benzimidazole-5-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 56886998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).