1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylic acid

C8H11NO4 — CID 174458643

IUPAC1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCCC(O)C1=C=O
InChIInChI=1S/C8H11NO4/c9-8(7(12)13)3-1-2-6(11)5(8)4-10/h6,11H,1-3,9H2,(H,12,13)
InChIKeyKBYOBFRLXRJRQX-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.93
Rot. Bonds1

About 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylic acid

1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylic acid (PubChem CID 174458643) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylic acid
PubChem CID174458643
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylic acid
SMILESNC1(C(=O)O)CCCC(O)C1=C=O
InChIInChI=1S/C8H11NO4/c9-8(7(12)13)3-1-2-6(11)5(8)4-10/h6,11H,1-3,9H2,(H,12,13)
InChIKeyKBYOBFRLXRJRQX-UHFFFAOYSA-N
XLogP-0.93
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

Analyze 1-amino-3-hydroxy-2-(oxomethylidene)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

Related Compounds

2-amino-6-hydroxy-2-phenylcyclohexan-1-one
CID 166722328
1-amino-2-sulfanylidenecyclohexane-1-carboxylic acid
CID 20552396
1-aminocyclopentane-1,2-dicarboxylic acid;azane
CID 54610731
(1S)-1-amino-2-hydroxycyclohexane-1-carboxylic acid
CID 15813568
1-amino-5,8-difluoro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 165344766
(1R,2R,6S)-2-aminobicyclo[4.1.0]heptane-2-carboxylic acid
CID 124709963
(2S)-2-aminocyclopentane-1,1-dicarboxylic acid
CID 67575555
cis-(1R,2R)-1-amino-2-methoxycyclopentane-1-carboxylic acid
CID 102073305
cis-(1S,2S)-2-hydroxy-1-(methylamino)cyclopentane-1-carboxylic acid
CID 70118967
(1R,8S)-1,8-diamino-3,4,5,6,7,8-hexahydro-2H-anthracene-1-carboxylic acid
CID 102372506
1-amino-5-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 83911210
9-aminobicyclo[3.3.1]nonane-9-carboxylic acid
CID 4866632

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylic acid (CID 174458643) is 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylic acid is NC1(C(=O)O)CCCC(O)C1=C=O.
What is the InChIKey of 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylic acid?
The InChIKey is KBYOBFRLXRJRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c9-8(7(12)13)3-1-2-6(11)5(8)4-10/h6,11H,1-3,9H2,(H,12,13).
What are the key properties of 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylic acid?
1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylic acid has a molecular weight of 185.18 g/mol, XLogP of -0.93, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-hydroxy-2-(oxomethylidene)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174458643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).