ethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate

C16H19NO3S — CID 177427395

IUPACethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCCCC(=O)C21Sc1ccccc1
InChIInChI=1S/C16H19NO3S/c1-2-20-15(19)17-13-10-6-7-11-14(18)16(13,17)21-12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3
InChIKeyGXWBHYQWTYXOLE-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.46
Rot. Bonds3

About ethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate

ethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate (PubChem CID 177427395) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is ethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate
PubChem CID177427395
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Nameethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCCCC(=O)C21Sc1ccccc1
InChIInChI=1S/C16H19NO3S/c1-2-20-15(19)17-13-10-6-7-11-14(18)16(13,17)21-12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3
InChIKeyGXWBHYQWTYXOLE-UHFFFAOYSA-N
XLogP3.46
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 103574697
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CID 91741060
ethyl (E)-3-(1-phenylsulfanylcyclopentyl)prop-2-enoate
CID 11208149
diethyl (1S,5S)-4-methylidene-10-oxo-1-phenylspiro[4.5]decane-2,2-dicarboxylate
CID 11349630
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
2,2-bis(phenylsulfanyl)cyclohexan-1-one
CID 15577924
ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 110672480
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
ethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111810218
diethyl 2-(2-benzoyl-3-oxocycloheptyl)propanedioate
CID 16663322
1-(1-ethoxy-2-oxocyclohexyl)-4-phenyl-1,2,4-triazolidine-3,5-dione
CID 12741099
ethyl (4aS)-2-oxo-1-[(1S)-1-phenylethyl]-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate
CID 178162192

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate?
The IUPAC name of ethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate (CID 177427395) is ethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate is CCOC(=O)N1C2CCCCC(=O)C21Sc1ccccc1.
What is the InChIKey of ethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate?
The InChIKey is GXWBHYQWTYXOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-2-20-15(19)17-13-10-6-7-11-14(18)16(13,17)21-12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3.
What are the key properties of ethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate?
ethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-phenylsulfanyl-8-azabicyclo[5.1.0]octane-8-carboxylate is sourced from PubChem (CID 177427395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).