3-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C16H20N4O3 — CID 122004654

IUPAC3-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc2nc(CNC(=O)N3CCC(C)(C(=O)O)C3)[nH]c2c1
InChIInChI=1S/C16H20N4O3/c1-10-3-4-11-12(7-10)19-13(18-11)8-17-15(23)20-6-5-16(2,9-20)14(21)22/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,23)(H,18,19)(H,21,22)
InChIKeyYQPRFMXCLPEYMK-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.88
Rot. Bonds3

About 3-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122004654) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122004654
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name3-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc2nc(CNC(=O)N3CCC(C)(C(=O)O)C3)[nH]c2c1
InChIInChI=1S/C16H20N4O3/c1-10-3-4-11-12(7-10)19-13(18-11)8-17-15(23)20-6-5-16(2,9-20)14(21)22/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,23)(H,18,19)(H,21,22)
InChIKeyYQPRFMXCLPEYMK-UHFFFAOYSA-N
XLogP1.88
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 122571045
formic acid;N-[(6-methyl-1H-benzimidazol-2-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 154910271
4-[(1S)-1-hydroxy-3-methylbutyl]-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]piperidine-1-carboxamide
CID 126440237
N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide
CID 924710
1-[(3-tert-butyl-1H-1,2,4-triazol-5-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122017386
2-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185454
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
2-amino-N-[(6-methyl-1H-benzimidazol-2-yl)methyl]acetamide;hydrochloride
CID 119326371
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-4-methyl-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
CID 121498272
3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114184272
3-methyl-1-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 63136006

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122004654) is 3-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is Cc1ccc2nc(CNC(=O)N3CCC(C)(C(=O)O)C3)[nH]c2c1.
What is the InChIKey of 3-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YQPRFMXCLPEYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10-3-4-11-12(7-10)19-13(18-11)8-17-15(23)20-6-5-16(2,9-20)14(21)22/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,23)(H,18,19)(H,21,22).
What are the key properties of 3-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122004654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).