Ethyl 4-acetamido-5-amino-3-((pentan-3-yl)oxy)cyclohex-1-ene-1-carboxylate

HCID 4603

Notes Reactions

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Basic information

Standard SMILES: CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1
InChIKey: VSZGPKBBMSAYNT-UHFFFAOYSA-N
Molecular formula: C16H28N2O4
Average molar mass: 312.4 g/mol
Monoisotopic mass: 312.20490738

Names & identifiers

Preferred name: Ethyl 4-acetamido-5-amino-3-((pentan-3-yl)oxy)cyclohex-1-ene-1-carboxylate
IUPAC: ethyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate

Names & synonyms

DTXSID90861485Ethyl 4-acetamido-5-amino-3-((pentan-3-yl)oxy)cyclohex-1-ene-1-carboxylateEthyl 4-acetamido-5-amino-3-[(pentan-3-yl)oxy]cyclohex-1-ene-1-carboxylateRefChem:1084922DTXCID40196996941296-93-1ethyl 5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylateGS 4104;GOP-A-Flu;GS-4104;Tamiflu-Free;Tamvirethyl 4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylateSCHEMBL4234896CHEMBL1619541VSZGPKBBMSAYNT-UHFFFAOYSA-N

Show more names

Tox21 111480EBC-54111AKOS025243741SB48620EN300-296095ethyl5-amino-4-acetamido-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylateEthyl 4-(acetylamino)-5-amino-3-(1-ethylpropoxy)cyclohex-1-ene-1-carboxylate

Database identifiers

PubChem CID: 4603
DTXSID: DTXSID90861485
ChEMBL: CHEMBL1619541

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 90.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 22
Formal charge: 0
Complexity: 418

Experimental & physicochemical properties

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Related reactions

2 records

New reaction record

HRID 94035As productAs reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 2321613As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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