methyl (E)-4-[(4-methylcyclohexanecarbonyl)amino]but-2-enoate

C13H21NO3 — CID 118667834

IUPACmethyl (E)-4-[(4-methylcyclohexanecarbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1CCC(C)CC1
InChIInChI=1S/C13H21NO3/c1-10-5-7-11(8-6-10)13(16)14-9-3-4-12(15)17-2/h3-4,10-11H,5-9H2,1-2H3,(H,14,16)/b4-3+
InChIKeyLOEHXGXREAXYIQ-ONEGZZNKSA-N
MW239.31 g/mol
LogP1.66
Rot. Bonds4

About methyl (E)-4-[(4-methylcyclohexanecarbonyl)amino]but-2-enoate

methyl (E)-4-[(4-methylcyclohexanecarbonyl)amino]but-2-enoate (PubChem CID 118667834) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl (E)-4-[(4-methylcyclohexanecarbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(4-methylcyclohexanecarbonyl)amino]but-2-enoate
PubChem CID118667834
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl (E)-4-[(4-methylcyclohexanecarbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1CCC(C)CC1
InChIInChI=1S/C13H21NO3/c1-10-5-7-11(8-6-10)13(16)14-9-3-4-12(15)17-2/h3-4,10-11H,5-9H2,1-2H3,(H,14,16)/b4-3+
InChIKeyLOEHXGXREAXYIQ-ONEGZZNKSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(4-methylcyclohexanecarbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(4-methylcyclohexanecarbonyl)amino]but-2-enoate (CID 118667834) is methyl (E)-4-[(4-methylcyclohexanecarbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(4-methylcyclohexanecarbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(4-methylcyclohexanecarbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C1CCC(C)CC1.
What is the InChIKey of methyl (E)-4-[(4-methylcyclohexanecarbonyl)amino]but-2-enoate?
The InChIKey is LOEHXGXREAXYIQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10-5-7-11(8-6-10)13(16)14-9-3-4-12(15)17-2/h3-4,10-11H,5-9H2,1-2H3,(H,14,16)/b4-3+.
What are the key properties of methyl (E)-4-[(4-methylcyclohexanecarbonyl)amino]but-2-enoate?
methyl (E)-4-[(4-methylcyclohexanecarbonyl)amino]but-2-enoate has a molecular weight of 239.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(4-methylcyclohexanecarbonyl)amino]but-2-enoate is sourced from PubChem (CID 118667834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).