methyl 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylate

C15H24N2O4 — CID 164917359

IUPACmethyl 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)/C(=C/N(C)C)C(C)=O)CC1
InChIInChI=1S/C15H24N2O4/c1-10(18)13(9-17(2)3)14(19)16-12-7-5-11(6-8-12)15(20)21-4/h9,11-12H,5-8H2,1-4H3,(H,16,19)/b13-9+
InChIKeyNCMSZFIXXMSVTD-UKTHLTGXSA-N
MW296.37 g/mol
LogP0.87
Rot. Bonds5

About methyl 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylate

methyl 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylate (PubChem CID 164917359) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylate
PubChem CID164917359
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Namemethyl 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)/C(=C/N(C)C)C(C)=O)CC1
InChIInChI=1S/C15H24N2O4/c1-10(18)13(9-17(2)3)14(19)16-12-7-5-11(6-8-12)15(20)21-4/h9,11-12H,5-8H2,1-4H3,(H,16,19)/b13-9+
InChIKeyNCMSZFIXXMSVTD-UKTHLTGXSA-N
XLogP0.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylic acid
CID 174222355
methyl 4-[(6-methyl-4-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 103717995
methyl 4-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]cyclohexane-1-carboxylate
CID 104459681
ethyl 4-[(4-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 108100895
methyl 4-[(4-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 108101941
4-[(4-oxo-1H-pyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 114038661
Methyl 4-[(1-methyl-2-oxopyridine-4-carbonyl)amino]cyclohexane-1-carboxylate
CID 115617207
Methyl 4-[3-(prop-2-enamido)propanamido]cyclohexane-1-carboxylate
CID 145897075

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylate (CID 164917359) is methyl 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)/C(=C/N(C)C)C(C)=O)CC1.
What is the InChIKey of methyl 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is NCMSZFIXXMSVTD-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-10(18)13(9-17(2)3)14(19)16-12-7-5-11(6-8-12)15(20)21-4/h9,11-12H,5-8H2,1-4H3,(H,16,19)/b13-9+.
What are the key properties of methyl 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2E)-2-(dimethylaminomethylidene)-3-oxobutanoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 164917359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).