methyl 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate

C14H23NO4 — CID 67285544

IUPACmethyl 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C)CC=CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-13(2,3)19-12(17)15-10-7-6-8-14(4,9-10)11(16)18-5/h6-7,10H,8-9H2,1-5H3,(H,15,17)
InChIKeyCLRKSOPCWYFPKM-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.41
Rot. Bonds2

About methyl 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate

methyl 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate (PubChem CID 67285544) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
PubChem CID67285544
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namemethyl 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1(C)CC=CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-13(2,3)19-12(17)15-10-7-6-8-14(4,9-10)11(16)18-5/h6-7,10H,8-9H2,1-5H3,(H,15,17)
InChIKeyCLRKSOPCWYFPKM-UHFFFAOYSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-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

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate (CID 67285544) is methyl 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate is COC(=O)C1(C)CC=CC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
The InChIKey is CLRKSOPCWYFPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-13(2,3)19-12(17)15-10-7-6-8-14(4,9-10)11(16)18-5/h6-7,10H,8-9H2,1-5H3,(H,15,17).
What are the key properties of methyl 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate?
methyl 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 67285544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).