3-(3-aminopropyl)-2-methoxycarbonylbenzimidazole-5-carboxylic acid

C13H15N3O4 — CID 67236551

IUPAC3-(3-aminopropyl)-2-methoxycarbonylbenzimidazole-5-carboxylic acid
SMILESCOC(=O)c1nc2ccc(C(=O)O)cc2n1CCCN
InChIInChI=1S/C13H15N3O4/c1-20-13(19)11-15-9-4-3-8(12(17)18)7-10(9)16(11)6-2-5-14/h3-4,7H,2,5-6,14H2,1H3,(H,17,18)
InChIKeyQAIBFKYRRIOYRL-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.87
Rot. Bonds5

About 3-(3-aminopropyl)-2-methoxycarbonylbenzimidazole-5-carboxylic acid

3-(3-aminopropyl)-2-methoxycarbonylbenzimidazole-5-carboxylic acid (PubChem CID 67236551) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-(3-aminopropyl)-2-methoxycarbonylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-2-methoxycarbonylbenzimidazole-5-carboxylic acid
PubChem CID67236551
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name3-(3-aminopropyl)-2-methoxycarbonylbenzimidazole-5-carboxylic acid
SMILESCOC(=O)c1nc2ccc(C(=O)O)cc2n1CCCN
InChIInChI=1S/C13H15N3O4/c1-20-13(19)11-15-9-4-3-8(12(17)18)7-10(9)16(11)6-2-5-14/h3-4,7H,2,5-6,14H2,1H3,(H,17,18)
InChIKeyQAIBFKYRRIOYRL-UHFFFAOYSA-N
XLogP0.87
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-2-methoxycarbonylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-2-methoxycarbonylbenzimidazole-5-carboxylic acid (CID 67236551) is 3-(3-aminopropyl)-2-methoxycarbonylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-2-methoxycarbonylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-2-methoxycarbonylbenzimidazole-5-carboxylic acid is COC(=O)c1nc2ccc(C(=O)O)cc2n1CCCN.
What is the InChIKey of 3-(3-aminopropyl)-2-methoxycarbonylbenzimidazole-5-carboxylic acid?
The InChIKey is QAIBFKYRRIOYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-20-13(19)11-15-9-4-3-8(12(17)18)7-10(9)16(11)6-2-5-14/h3-4,7H,2,5-6,14H2,1H3,(H,17,18).
What are the key properties of 3-(3-aminopropyl)-2-methoxycarbonylbenzimidazole-5-carboxylic acid?
3-(3-aminopropyl)-2-methoxycarbonylbenzimidazole-5-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-2-methoxycarbonylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 67236551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).