4-aminocyclohexane-1,1-dicarboxylic acid

C8H13NO4 — CID 19107672

IUPAC4-aminocyclohexane-1,1-dicarboxylic acid
SMILESNC1CCC(C(=O)O)(C(=O)O)CC1
InChIInChI=1S/C8H13NO4/c9-5-1-3-8(4-2-5,6(10)11)7(12)13/h5H,1-4,9H2,(H,10,11)(H,12,13)
InChIKeyWLEHEWWMHHJASO-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.04
Rot. Bonds2

About 4-aminocyclohexane-1,1-dicarboxylic acid

4-aminocyclohexane-1,1-dicarboxylic acid (PubChem CID 19107672) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 4-aminocyclohexane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name4-aminocyclohexane-1,1-dicarboxylic acid
PubChem CID19107672
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name4-aminocyclohexane-1,1-dicarboxylic acid
SMILESNC1CCC(C(=O)O)(C(=O)O)CC1
InChIInChI=1S/C8H13NO4/c9-5-1-3-8(4-2-5,6(10)11)7(12)13/h5H,1-4,9H2,(H,10,11)(H,12,13)
InChIKeyWLEHEWWMHHJASO-UHFFFAOYSA-N
XLogP0.04
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-aminocyclohexane-1,1-dicarboxylic 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-aminocyclohexane-1,1-dicarboxylic acid?
The IUPAC name of 4-aminocyclohexane-1,1-dicarboxylic acid (CID 19107672) is 4-aminocyclohexane-1,1-dicarboxylic acid.
What is the SMILES notation for 4-aminocyclohexane-1,1-dicarboxylic acid?
The canonical SMILES for 4-aminocyclohexane-1,1-dicarboxylic acid is NC1CCC(C(=O)O)(C(=O)O)CC1.
What is the InChIKey of 4-aminocyclohexane-1,1-dicarboxylic acid?
The InChIKey is WLEHEWWMHHJASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c9-5-1-3-8(4-2-5,6(10)11)7(12)13/h5H,1-4,9H2,(H,10,11)(H,12,13).
What are the key properties of 4-aminocyclohexane-1,1-dicarboxylic acid?
4-aminocyclohexane-1,1-dicarboxylic acid has a molecular weight of 187.19 g/mol, XLogP of 0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminocyclohexane-1,1-dicarboxylic acid is sourced from PubChem (CID 19107672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).