ethyl 4-[methyl-(2-methylcyclohexyl)amino]-3-oxobutanoate

C14H25NO3 — CID 63898118

IUPACethyl 4-[methyl-(2-methylcyclohexyl)amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)C1CCCCC1C
InChIInChI=1S/C14H25NO3/c1-4-18-14(17)9-12(16)10-15(3)13-8-6-5-7-11(13)2/h11,13H,4-10H2,1-3H3
InChIKeyOCGNIHPCIDTVNS-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.02
Rot. Bonds6

About ethyl 4-[methyl-(2-methylcyclohexyl)amino]-3-oxobutanoate

ethyl 4-[methyl-(2-methylcyclohexyl)amino]-3-oxobutanoate (PubChem CID 63898118) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is ethyl 4-[methyl-(2-methylcyclohexyl)amino]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[methyl-(2-methylcyclohexyl)amino]-3-oxobutanoate
PubChem CID63898118
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nameethyl 4-[methyl-(2-methylcyclohexyl)amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)C1CCCCC1C
InChIInChI=1S/C14H25NO3/c1-4-18-14(17)9-12(16)10-15(3)13-8-6-5-7-11(13)2/h11,13H,4-10H2,1-3H3
InChIKeyOCGNIHPCIDTVNS-UHFFFAOYSA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[methyl-(2-methylcyclohexyl)amino]-3-oxobutanoate 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 ethyl 4-[methyl-(2-methylcyclohexyl)amino]-3-oxobutanoate?
The IUPAC name of ethyl 4-[methyl-(2-methylcyclohexyl)amino]-3-oxobutanoate (CID 63898118) is ethyl 4-[methyl-(2-methylcyclohexyl)amino]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[methyl-(2-methylcyclohexyl)amino]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[methyl-(2-methylcyclohexyl)amino]-3-oxobutanoate is CCOC(=O)CC(=O)CN(C)C1CCCCC1C.
What is the InChIKey of ethyl 4-[methyl-(2-methylcyclohexyl)amino]-3-oxobutanoate?
The InChIKey is OCGNIHPCIDTVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-4-18-14(17)9-12(16)10-15(3)13-8-6-5-7-11(13)2/h11,13H,4-10H2,1-3H3.
What are the key properties of ethyl 4-[methyl-(2-methylcyclohexyl)amino]-3-oxobutanoate?
ethyl 4-[methyl-(2-methylcyclohexyl)amino]-3-oxobutanoate has a molecular weight of 255.36 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methyl-(2-methylcyclohexyl)amino]-3-oxobutanoate is sourced from PubChem (CID 63898118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).