2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid

C13H21N3O3 — CID 82762365

IUPAC2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid
SMILESCCN(CCC#N)C(=O)NC1CCCC1(C)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-3-16(9-5-8-14)12(19)15-10-6-4-7-13(10,2)11(17)18/h10H,3-7,9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyFSMBHLCLFFCSNN-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.57
Rot. Bonds5

About 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid

2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid (PubChem CID 82762365) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid
PubChem CID82762365
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid
SMILESCCN(CCC#N)C(=O)NC1CCCC1(C)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-3-16(9-5-8-14)12(19)15-10-6-4-7-13(10,2)11(17)18/h10H,3-7,9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyFSMBHLCLFFCSNN-UHFFFAOYSA-N
XLogP1.57
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid (CID 82762365) is 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid is CCN(CCC#N)C(=O)NC1CCCC1(C)C(=O)O.
What is the InChIKey of 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is FSMBHLCLFFCSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-16(9-5-8-14)12(19)15-10-6-4-7-13(10,2)11(17)18/h10H,3-7,9H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid?
2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 82762365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).