methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

C16H27NO4 — CID 67023505

IUPACmethyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCOC(=O)C=CC(NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C16H27NO4/c1-16(2,3)21-15(19)17-13(10-11-14(18)20-4)12-8-6-5-7-9-12/h10-13H,5-9H2,1-4H3,(H,17,19)
InChIKeyXOTGQHFHXNSHEJ-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.19
Rot. Bonds4

About methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (PubChem CID 67023505) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
PubChem CID67023505
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Namemethyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCOC(=O)C=CC(NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C16H27NO4/c1-16(2,3)21-15(19)17-13(10-11-14(18)20-4)12-8-6-5-7-9-12/h10-13H,5-9H2,1-4H3,(H,17,19)
InChIKeyXOTGQHFHXNSHEJ-UHFFFAOYSA-N
XLogP3.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate 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

tert-butyl (Z)-4-cyclopentyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 175389662
tert-butyl N-[(1S)-1-cyclobutyl-2-oxoethyl]carbamate
CID 137364869
methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10857231
tert-butyl N-[(E,2S)-5-cyclohexyl-3-oxopent-4-en-2-yl]carbamate
CID 102419401
N-cyclohexylcyclohexanamine;3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 53398052
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 123473342
tert-butyl N-(1-amino-3,3-dicyclohexyl-1-oxopropan-2-yl)carbamate
CID 175433446
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
methyl N-(1-cyclohexylprop-2-enyl)carbamate
CID 121221949
tert-butyl N-(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 75423323
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
tert-butyl N-[(1R,2R)-1-cyclohexyl-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 102037529

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The IUPAC name of methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (CID 67023505) is methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.
What is the SMILES notation for methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The canonical SMILES for methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is COC(=O)C=CC(NC(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The InChIKey is XOTGQHFHXNSHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-16(2,3)21-15(19)17-13(10-11-14(18)20-4)12-8-6-5-7-9-12/h10-13H,5-9H2,1-4H3,(H,17,19).
What are the key properties of methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate has a molecular weight of 297.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is sourced from PubChem (CID 67023505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).