2-(3-methoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid

C15H17N3O4 — CID 82563125

IUPAC2-(3-methoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid
SMILESCOC(=O)C1CCCN(c2nc3ccc(C(=O)O)cc3[nH]2)C1
InChIInChI=1S/C15H17N3O4/c1-22-14(21)10-3-2-6-18(8-10)15-16-11-5-4-9(13(19)20)7-12(11)17-15/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17)(H,19,20)
InChIKeyABKYKKKXWFJQFV-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.65
Rot. Bonds3

About 2-(3-methoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid

2-(3-methoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 82563125) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-(3-methoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid
PubChem CID82563125
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name2-(3-methoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid
SMILESCOC(=O)C1CCCN(c2nc3ccc(C(=O)O)cc3[nH]2)C1
InChIInChI=1S/C15H17N3O4/c1-22-14(21)10-3-2-6-18(8-10)15-16-11-5-4-9(13(19)20)7-12(11)17-15/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17)(H,19,20)
InChIKeyABKYKKKXWFJQFV-UHFFFAOYSA-N
XLogP1.65
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid
CID 82563127
2-piperidin-1-yl-3H-benzimidazole-5-carboxylic acid
CID 82563117
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 92876600
(3S)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 92876841
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 92876604
1-(6-bromo-1H-benzimidazol-2-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 46359098
(3R)-N-[(2-methoxyphenyl)methyl]-1-(6-methyl-1H-benzimidazol-2-yl)piperidine-3-carboxamide
CID 92876862
1-(6-bromo-1H-benzimidazol-2-yl)-N-[(2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 46359100
methyl (3S)-1-(3-methylquinoxalin-2-yl)piperidine-3-carboxylate
CID 133326631
methyl 1-(2-methylquinolin-4-yl)piperidine-3-carboxylate
CID 115538397
[(3S)-1-(1H-benzimidazol-2-yl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92716106
(3R)-1-(6-methyl-1H-benzimidazol-2-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 92876876

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(3-methoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid (CID 82563125) is 2-(3-methoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-methoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(3-methoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid is COC(=O)C1CCCN(c2nc3ccc(C(=O)O)cc3[nH]2)C1.
What is the InChIKey of 2-(3-methoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is ABKYKKKXWFJQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-22-14(21)10-3-2-6-18(8-10)15-16-11-5-4-9(13(19)20)7-12(11)17-15/h4-5,7,10H,2-3,6,8H2,1H3,(H,16,17)(H,19,20).
What are the key properties of 2-(3-methoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid?
2-(3-methoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82563125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).