Ethyl 4-{[(benzyloxy)carbonyl]amino}-4-cyanocyclohexane-1-carboxylate

HCID 53404657

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Basic information

CAS: 1260759-88-3
Standard SMILES: CCOC(=O)C1CCC(C#N)(NC(=O)OCc2ccccc2)CC1
InChIKey: PZSRAJWHKBTAML-UHFFFAOYSA-N
Molecular formula: C18H22N2O4
Average molar mass: 330.4 g/mol
Monoisotopic mass: 330.15795719

Names & identifiers

Preferred name: Ethyl 4-{[(benzyloxy)carbonyl]amino}-4-cyanocyclohexane-1-carboxylate
IUPAC: ethyl 4-cyano-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate

Names & synonyms

1260759-88-3DTXSID001128564ETHYL 4-{[(BENZYLOXY)CARBONYL]AMINO}-4-CYANOCYCLOHEXANE-1-CARBOXYLATECyclohexanecarboxylic acid, 4-cyano-4-[[(phenylmethoxy)carbonyl]amino]-, ethyl ester

Database identifiers

CAS: 1260759-88-3
PubChem CID: 53404657
DTXSID: DTXSID001128564

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 88.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 24
Formal charge: 0
Complexity: 482

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