4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]cyclohexane-1-carboxylic acid

C13H22N2O3 — CID 60809074

IUPAC4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESC=CCNC(=O)C(C)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H22N2O3/c1-3-8-14-12(16)9(2)15-11-6-4-10(5-7-11)13(17)18/h3,9-11,15H,1,4-8H2,2H3,(H,14,16)(H,17,18)
InChIKeyWFSVUIWGYPHXHE-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.91
Rot. Bonds6

About 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]cyclohexane-1-carboxylic acid

4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 60809074) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID60809074
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]cyclohexane-1-carboxylic acid
SMILESC=CCNC(=O)C(C)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H22N2O3/c1-3-8-14-12(16)9(2)15-11-6-4-10(5-7-11)13(17)18/h3,9-11,15H,1,4-8H2,2H3,(H,14,16)(H,17,18)
InChIKeyWFSVUIWGYPHXHE-UHFFFAOYSA-N
XLogP0.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]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-(cyclopent-3-en-1-ylamino)-N-prop-2-enylpropanamide
CID 115695289
N-prop-2-enyl-2-(thiolan-3-ylamino)propanamide
CID 103062825
2-[(3,3-dimethylcyclopentyl)amino]-N-prop-2-enylpropanamide
CID 115880295
1-[1-oxo-1-(prop-2-enylamino)propan-2-yl]piperidine-4-carboxylic acid
CID 43385844
2-[(3-methylsulfanylcyclohexyl)amino]-N-prop-2-enylpropanamide
CID 114123114
2-[(1,1-dioxothian-3-yl)amino]-N-prop-2-enylpropanamide
CID 63923148
4-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]cyclohexane-1-carboxylic acid
CID 60808261
2-[(2,3-dimethylcyclohexyl)amino]-N-prop-2-enylpropanamide
CID 43087479
(2S)-2-[[(3R,4S)-1-acetyl-3-ethylpiperidin-4-yl]amino]-N-prop-2-enylpropanamide
CID 97097131
2-(cyclohexylmethylamino)-N-prop-2-enylpropanamide
CID 43216208
4-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 61478888
2-methyl-N-prop-2-enylpropanamide;dihydrochloride
CID 174572104

Frequently Asked Questions

What is the IUPAC name of 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]cyclohexane-1-carboxylic acid (CID 60809074) is 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]cyclohexane-1-carboxylic acid is C=CCNC(=O)C(C)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is WFSVUIWGYPHXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-8-14-12(16)9(2)15-11-6-4-10(5-7-11)13(17)18/h3,9-11,15H,1,4-8H2,2H3,(H,14,16)(H,17,18).
What are the key properties of 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]cyclohexane-1-carboxylic acid?
4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60809074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).