ethyl 2-(cyclohexen-1-yl)-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C18H31NO4 — CID 90358157

IUPACethyl 2-(cyclohexen-1-yl)-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCCOC(=O)C(C)(CN(C)C(=O)OC(C)(C)C)C1=CCCCC1
InChIInChI=1S/C18H31NO4/c1-7-22-15(20)18(5,14-11-9-8-10-12-14)13-19(6)16(21)23-17(2,3)4/h11H,7-10,12-13H2,1-6H3
InChIKeyYLJUCYWFKGCGFQ-UHFFFAOYSA-N
MW325.45 g/mol
LogP3.92
Rot. Bonds5

About ethyl 2-(cyclohexen-1-yl)-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

ethyl 2-(cyclohexen-1-yl)-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 90358157) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is ethyl 2-(cyclohexen-1-yl)-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-(cyclohexen-1-yl)-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID90358157
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Nameethyl 2-(cyclohexen-1-yl)-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCCOC(=O)C(C)(CN(C)C(=O)OC(C)(C)C)C1=CCCCC1
InChIInChI=1S/C18H31NO4/c1-7-22-15(20)18(5,14-11-9-8-10-12-14)13-19(6)16(21)23-17(2,3)4/h11H,7-10,12-13H2,1-6H3
InChIKeyYLJUCYWFKGCGFQ-UHFFFAOYSA-N
XLogP3.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(cyclohexen-1-yl)-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate 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 2-(cyclohexen-1-yl)-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of ethyl 2-(cyclohexen-1-yl)-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 90358157) is ethyl 2-(cyclohexen-1-yl)-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for ethyl 2-(cyclohexen-1-yl)-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for ethyl 2-(cyclohexen-1-yl)-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CCOC(=O)C(C)(CN(C)C(=O)OC(C)(C)C)C1=CCCCC1.
What is the InChIKey of ethyl 2-(cyclohexen-1-yl)-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is YLJUCYWFKGCGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-7-22-15(20)18(5,14-11-9-8-10-12-14)13-19(6)16(21)23-17(2,3)4/h11H,7-10,12-13H2,1-6H3.
What are the key properties of ethyl 2-(cyclohexen-1-yl)-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
ethyl 2-(cyclohexen-1-yl)-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 325.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclohexen-1-yl)-2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 90358157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).