3-amino-5-methoxy-4-oxocyclohexane-1-carboxylic acid

C8H13NO4 — CID 146386156

IUPAC3-amino-5-methoxy-4-oxocyclohexane-1-carboxylic acid
SMILESCOC1CC(C(=O)O)CC(N)C1=O
InChIInChI=1S/C8H13NO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h4-6H,2-3,9H2,1H3,(H,11,12)
InChIKeyOOUMZNFHTIXYOZ-UHFFFAOYSA-N
MW187.20 g/mol
LogP-0.61
Rot. Bonds2

About 3-amino-5-methoxy-4-oxocyclohexane-1-carboxylic acid

3-amino-5-methoxy-4-oxocyclohexane-1-carboxylic acid (PubChem CID 146386156) has the molecular formula C8H13NO4 and a molecular weight of 187.20 g/mol. Its IUPAC name is 3-amino-5-methoxy-4-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-methoxy-4-oxocyclohexane-1-carboxylic acid
PubChem CID146386156
Molecular FormulaC8H13NO4
Molecular Weight187.20 g/mol
Exact Mass187.08
IUPAC Name3-amino-5-methoxy-4-oxocyclohexane-1-carboxylic acid
SMILESCOC1CC(C(=O)O)CC(N)C1=O
InChIInChI=1S/C8H13NO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h4-6H,2-3,9H2,1H3,(H,11,12)
InChIKeyOOUMZNFHTIXYOZ-UHFFFAOYSA-N
XLogP-0.61
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-amino-5-methoxy-4-oxocyclohexane-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 3-amino-5-methoxy-4-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 3-amino-5-methoxy-4-oxocyclohexane-1-carboxylic acid (CID 146386156) is 3-amino-5-methoxy-4-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-amino-5-methoxy-4-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 3-amino-5-methoxy-4-oxocyclohexane-1-carboxylic acid is COC1CC(C(=O)O)CC(N)C1=O.
What is the InChIKey of 3-amino-5-methoxy-4-oxocyclohexane-1-carboxylic acid?
The InChIKey is OOUMZNFHTIXYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h4-6H,2-3,9H2,1H3,(H,11,12).
What are the key properties of 3-amino-5-methoxy-4-oxocyclohexane-1-carboxylic acid?
3-amino-5-methoxy-4-oxocyclohexane-1-carboxylic acid has a molecular weight of 187.20 g/mol, XLogP of -0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methoxy-4-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 146386156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).