3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid

C15H19N3O2 — CID 95725718

IUPAC3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid
SMILESCc1ccc2nc([C@@H]3CCCN3CCC(=O)O)[nH]c2c1
InChIInChI=1S/C15H19N3O2/c1-10-4-5-11-12(9-10)17-15(16-11)13-3-2-7-18(13)8-6-14(19)20/h4-5,9,13H,2-3,6-8H2,1H3,(H,16,17)(H,19,20)/t13-/m0/s1
InChIKeyUITKYFZBTJKEFG-ZDUSSCGKSA-N
MW273.34 g/mol
LogP2.48
Rot. Bonds4

About 3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid

3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid (PubChem CID 95725718) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid
PubChem CID95725718
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid
SMILESCc1ccc2nc([C@@H]3CCCN3CCC(=O)O)[nH]c2c1
InChIInChI=1S/C15H19N3O2/c1-10-4-5-11-12(9-10)17-15(16-11)13-3-2-7-18(13)8-6-14(19)20/h4-5,9,13H,2-3,6-8H2,1H3,(H,16,17)(H,19,20)/t13-/m0/s1
InChIKeyUITKYFZBTJKEFG-ZDUSSCGKSA-N
XLogP2.48
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N-propan-2-ylacetamide
CID 167762189
2-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 124730634
3-ethoxy-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 70753192
cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 122065924
2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95871688
5-[[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 42096814
[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 124614174
[(2S)-1,4-dithian-2-yl]-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 124628586
3-(3,5-dimethoxyphenyl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 48997627
methyl 4-[2-[6-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butanoate
CID 149013489
5-methyl-4-[2-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one
CID 91828476
1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 48997075

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid (CID 95725718) is 3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid is Cc1ccc2nc([C@@H]3CCCN3CCC(=O)O)[nH]c2c1.
What is the InChIKey of 3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid?
The InChIKey is UITKYFZBTJKEFG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-4-5-11-12(9-10)17-15(16-11)13-3-2-7-18(13)8-6-14(19)20/h4-5,9,13H,2-3,6-8H2,1H3,(H,16,17)(H,19,20)/t13-/m0/s1.
What are the key properties of 3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid?
3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 95725718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).