diethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate

C15H25NO5 — CID 106828158

IUPACdiethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)C1(C)CCCCC1)C(=O)OCC
InChIInChI=1S/C15H25NO5/c1-4-20-12(17)11(13(18)21-5-2)16-14(19)15(3)9-7-6-8-10-15/h11H,4-10H2,1-3H3,(H,16,19)
InChIKeyUPRACEYIIXHONF-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.57
Rot. Bonds6

About diethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate

diethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate (PubChem CID 106828158) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is diethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate
PubChem CID106828158
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Namediethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate
SMILESCCOC(=O)C(NC(=O)C1(C)CCCCC1)C(=O)OCC
InChIInChI=1S/C15H25NO5/c1-4-20-12(17)11(13(18)21-5-2)16-14(19)15(3)9-7-6-8-10-15/h11H,4-10H2,1-3H3,(H,16,19)
InChIKeyUPRACEYIIXHONF-UHFFFAOYSA-N
XLogP1.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-pentan-2-ylcyclohexane-1-carboxamide
CID 165121512
methyl 2-[(1-methylcyclohexanecarbonyl)amino]propanoate
CID 106828162
N-(1-aminopentan-3-yl)-1-methylcyclohexane-1-carboxamide
CID 106825992
N-[(2S)-1-aminopropan-2-yl]-1-methylcyclopentane-1-carboxamide
CID 130609704
N-(1-chlorobutan-2-yl)-1-methylcyclohexane-1-carboxamide
CID 106828986
N-[(2R)-heptan-2-yl]-1-methylcyclopentane-1-carboxamide
CID 97027522
N-hex-1-yn-3-yl-1-methylcyclohexane-1-carboxamide
CID 103528999
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
N-[(2S)-1-aminopropan-2-yl]-1-methylcyclopentane-1-carboxamide;hydrochloride
CID 130609703
N-(1-bromopropan-2-yl)-1-methylcyclohexane-1-carboxamide
CID 106829026
N-[(2R)-1-hydroxybutan-2-yl]-1-methylcyclopentane-1-carboxamide
CID 103920108
2-[(1-methylcyclohexanecarbonyl)amino]propanoic acid
CID 21354705

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate?
The IUPAC name of diethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate (CID 106828158) is diethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate.
What is the SMILES notation for diethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate?
The canonical SMILES for diethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate is CCOC(=O)C(NC(=O)C1(C)CCCCC1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate?
The InChIKey is UPRACEYIIXHONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-4-20-12(17)11(13(18)21-5-2)16-14(19)15(3)9-7-6-8-10-15/h11H,4-10H2,1-3H3,(H,16,19).
What are the key properties of diethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate?
diethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate has a molecular weight of 299.37 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1-methylcyclohexanecarbonyl)amino]propanedioate is sourced from PubChem (CID 106828158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).