methyl 2-(ethoxycarbonylamino)-6-methylcyclohex-3-ene-1-carboxylate

C12H19NO4 — CID 12732638

IUPACmethyl 2-(ethoxycarbonylamino)-6-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)NC1C=CCC(C)C1C(=O)OC
InChIInChI=1S/C12H19NO4/c1-4-17-12(15)13-9-7-5-6-8(2)10(9)11(14)16-3/h5,7-10H,4,6H2,1-3H3,(H,13,15)
InChIKeyCRQMGYLYXUBGIR-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.49
Rot. Bonds3

About methyl 2-(ethoxycarbonylamino)-6-methylcyclohex-3-ene-1-carboxylate

methyl 2-(ethoxycarbonylamino)-6-methylcyclohex-3-ene-1-carboxylate (PubChem CID 12732638) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl 2-(ethoxycarbonylamino)-6-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(ethoxycarbonylamino)-6-methylcyclohex-3-ene-1-carboxylate
PubChem CID12732638
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl 2-(ethoxycarbonylamino)-6-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)NC1C=CCC(C)C1C(=O)OC
InChIInChI=1S/C12H19NO4/c1-4-17-12(15)13-9-7-5-6-8(2)10(9)11(14)16-3/h5,7-10H,4,6H2,1-3H3,(H,13,15)
InChIKeyCRQMGYLYXUBGIR-UHFFFAOYSA-N
XLogP1.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(ethoxycarbonylamino)-6-methylcyclohex-3-ene-1-carboxylate 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

cis-2-tert-Butoxycarbonylamino-cyclohex-3-enecarboxylic acid
CID 11622843
(1S,5S)-5-{[(tert-butoxy)carbonyl]amino}cyclohex-3-ene-1-carboxylic acid
CID 24720905
(1S,6R)-6-(tert-butoxycarbonylamino)cyclohex-3-enecarboxylic acid
CID 11287942
(1S,2R)-2-(((1,1-Dimethylethoxy)carbonyl)amino)-3-cyclohexene-1-carboxylic acid
CID 11499687
2-[(tert-Butoxycarbonyl)amino]cyclohex-3-ene-1-carboxylic acid
CID 53396894
rac-(1R,5S)-5-(((tert-butoxy)carbonyl)amino)cyclohex-3-ene-1-carboxylic acid
CID 124203333
(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
CID 124423747
trans-6-tert-Butoxycarbonylamino-cyclohex-3-enecarboxylic acid
CID 11207212
methyl N-(6-acetylcyclohex-2-en-1-yl)carbamate
CID 16759389
ethyl N-(6-formyl-5-methylcyclohex-2-en-1-yl)carbamate
CID 12732641
methyl (1R,6R)-6-((tert-butoxycarbonyl)amino)cyclohex-3-ene-1-carboxylate
CID 11345843
ethyl (1S,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 11380193

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethoxycarbonylamino)-6-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 2-(ethoxycarbonylamino)-6-methylcyclohex-3-ene-1-carboxylate (CID 12732638) is methyl 2-(ethoxycarbonylamino)-6-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 2-(ethoxycarbonylamino)-6-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 2-(ethoxycarbonylamino)-6-methylcyclohex-3-ene-1-carboxylate is CCOC(=O)NC1C=CCC(C)C1C(=O)OC.
What is the InChIKey of methyl 2-(ethoxycarbonylamino)-6-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is CRQMGYLYXUBGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-17-12(15)13-9-7-5-6-8(2)10(9)11(14)16-3/h5,7-10H,4,6H2,1-3H3,(H,13,15).
What are the key properties of methyl 2-(ethoxycarbonylamino)-6-methylcyclohex-3-ene-1-carboxylate?
methyl 2-(ethoxycarbonylamino)-6-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(ethoxycarbonylamino)-6-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 12732638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).