4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid

C13H22N2O5 — CID 13045041

IUPAC4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCOC(=O)CNC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H22N2O5/c1-2-20-11(16)8-15-13(19)14-7-9-3-5-10(6-4-9)12(17)18/h9-10H,2-8H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyWLFGCCZEATXLCC-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.74
Rot. Bonds6

About 4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 13045041) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID13045041
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCCOC(=O)CNC(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H22N2O5/c1-2-20-11(16)8-15-13(19)14-7-9-3-5-10(6-4-9)12(17)18/h9-10H,2-8H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyWLFGCCZEATXLCC-UHFFFAOYSA-N
XLogP0.74
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]cyclohexane-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 4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid (CID 13045041) is 4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid is CCOC(=O)CNC(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WLFGCCZEATXLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-2-20-11(16)8-15-13(19)14-7-9-3-5-10(6-4-9)12(17)18/h9-10H,2-8H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethoxy-2-oxoethyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 13045041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).