4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylic acid

C16H21NO4 — CID 3723035

IUPAC4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c18-15(19)14-8-6-12(7-9-14)10-17-16(20)21-11-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,17,20)(H,18,19)
InChIKeyBTKCKOMQQMNUJB-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.80
Rot. Bonds5

About 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylic acid

4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylic acid (PubChem CID 3723035) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylic acid
PubChem CID3723035
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCC(C(=O)O)CC1)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c18-15(19)14-8-6-12(7-9-14)10-17-16(20)21-11-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,17,20)(H,18,19)
InChIKeyBTKCKOMQQMNUJB-UHFFFAOYSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(phenylmethoxycarbonylaminomethyl)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-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylic acid (CID 3723035) is 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylic acid is O=C(NCC1CCC(C(=O)O)CC1)OCc1ccccc1.
What is the InChIKey of 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylic acid?
The InChIKey is BTKCKOMQQMNUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-15(19)14-8-6-12(7-9-14)10-17-16(20)21-11-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,17,20)(H,18,19).
What are the key properties of 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylic acid?
4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3723035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).