3-(4-carbamoyl-1H-benzimidazol-2-yl)-3-methylpyrrolidine-1-carboxylic acid

C14H16N4O3 — CID 66751111

IUPAC3-(4-carbamoyl-1H-benzimidazol-2-yl)-3-methylpyrrolidine-1-carboxylic acid
SMILESCC1(c2nc3c(C(N)=O)cccc3[nH]2)CCN(C(=O)O)C1
InChIInChI=1S/C14H16N4O3/c1-14(5-6-18(7-14)13(20)21)12-16-9-4-2-3-8(11(15)19)10(9)17-12/h2-4H,5-7H2,1H3,(H2,15,19)(H,16,17)(H,20,21)
InChIKeyGCLYHUQZNJGHQL-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.30
Rot. Bonds2

About 3-(4-carbamoyl-1H-benzimidazol-2-yl)-3-methylpyrrolidine-1-carboxylic acid

3-(4-carbamoyl-1H-benzimidazol-2-yl)-3-methylpyrrolidine-1-carboxylic acid (PubChem CID 66751111) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-(4-carbamoyl-1H-benzimidazol-2-yl)-3-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-carbamoyl-1H-benzimidazol-2-yl)-3-methylpyrrolidine-1-carboxylic acid
PubChem CID66751111
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-(4-carbamoyl-1H-benzimidazol-2-yl)-3-methylpyrrolidine-1-carboxylic acid
SMILESCC1(c2nc3c(C(N)=O)cccc3[nH]2)CCN(C(=O)O)C1
InChIInChI=1S/C14H16N4O3/c1-14(5-6-18(7-14)13(20)21)12-16-9-4-2-3-8(11(15)19)10(9)17-12/h2-4H,5-7H2,1H3,(H2,15,19)(H,16,17)(H,20,21)
InChIKeyGCLYHUQZNJGHQL-UHFFFAOYSA-N
XLogP1.30
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamoyl-1H-benzimidazol-2-yl)-3-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of 3-(4-carbamoyl-1H-benzimidazol-2-yl)-3-methylpyrrolidine-1-carboxylic acid (CID 66751111) is 3-(4-carbamoyl-1H-benzimidazol-2-yl)-3-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-(4-carbamoyl-1H-benzimidazol-2-yl)-3-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-(4-carbamoyl-1H-benzimidazol-2-yl)-3-methylpyrrolidine-1-carboxylic acid is CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCN(C(=O)O)C1.
What is the InChIKey of 3-(4-carbamoyl-1H-benzimidazol-2-yl)-3-methylpyrrolidine-1-carboxylic acid?
The InChIKey is GCLYHUQZNJGHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-14(5-6-18(7-14)13(20)21)12-16-9-4-2-3-8(11(15)19)10(9)17-12/h2-4H,5-7H2,1H3,(H2,15,19)(H,16,17)(H,20,21).
What are the key properties of 3-(4-carbamoyl-1H-benzimidazol-2-yl)-3-methylpyrrolidine-1-carboxylic acid?
3-(4-carbamoyl-1H-benzimidazol-2-yl)-3-methylpyrrolidine-1-carboxylic acid has a molecular weight of 288.31 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamoyl-1H-benzimidazol-2-yl)-3-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66751111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).