4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid

C19H19N3O2 — CID 95729737

IUPAC4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2CCN(Cc3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C19H19N3O2/c23-19(24)14-7-5-13(6-8-14)15-9-10-22(11-15)12-18-20-16-3-1-2-4-17(16)21-18/h1-8,15H,9-12H2,(H,20,21)(H,23,24)/t15-/m1/s1
InChIKeyKYDDQIIMVXXMPJ-OAHLLOKOSA-N
MW321.38 g/mol
LogP3.25
Rot. Bonds4

About 4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid

4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid (PubChem CID 95729737) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
PubChem CID95729737
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2CCN(Cc3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C19H19N3O2/c23-19(24)14-7-5-13(6-8-14)15-9-10-22(11-15)12-18-20-16-3-1-2-4-17(16)21-18/h1-8,15H,9-12H2,(H,20,21)(H,23,24)/t15-/m1/s1
InChIKeyKYDDQIIMVXXMPJ-OAHLLOKOSA-N
XLogP3.25
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 75131931
2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-1H-benzimidazole
CID 115314474
1-(1H-benzimidazol-2-ylmethyl)-4-methylpiperidin-3-ol
CID 104926835
4-[(3S)-1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid
CID 97199385
2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid
CID 71780693
1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 121074357
2-[(4-benzylpiperidin-1-yl)methyl]-1H-benzimidazole;methane
CID 142062604
5-[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 71793770
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
[(3R)-1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30853529
[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 71780606

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid (CID 95729737) is 4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid is O=C(O)c1ccc([C@@H]2CCN(Cc3nc4ccccc4[nH]3)C2)cc1.
What is the InChIKey of 4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid?
The InChIKey is KYDDQIIMVXXMPJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19N3O2/c23-19(24)14-7-5-13(6-8-14)15-9-10-22(11-15)12-18-20-16-3-1-2-4-17(16)21-18/h1-8,15H,9-12H2,(H,20,21)(H,23,24)/t15-/m1/s1.
What are the key properties of 4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid?
4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid has a molecular weight of 321.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 95729737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).