8-[(1S)-1-(4-bromophenyl)ethyl]-6-oxa-8-azaspiro[4.5]dec-2-en-7-one

C16H18BrNO2 — CID 56596485

IUPAC8-[(1S)-1-(4-bromophenyl)ethyl]-6-oxa-8-azaspiro[4.5]dec-2-en-7-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC2(CC=CC2)OC1=O
InChIInChI=1S/C16H18BrNO2/c1-12(13-4-6-14(17)7-5-13)18-11-10-16(20-15(18)19)8-2-3-9-16/h2-7,12H,8-11H2,1H3/t12-/m0/s1
InChIKeyJWBPAUHMRIEGNU-LBPRGKRZSA-N
MW336.23 g/mol
LogP4.44
Rot. Bonds2

About 8-[(1S)-1-(4-bromophenyl)ethyl]-6-oxa-8-azaspiro[4.5]dec-2-en-7-one

8-[(1S)-1-(4-bromophenyl)ethyl]-6-oxa-8-azaspiro[4.5]dec-2-en-7-one (PubChem CID 56596485) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 8-[(1S)-1-(4-bromophenyl)ethyl]-6-oxa-8-azaspiro[4.5]dec-2-en-7-one.

Molecular Properties

Compound Name8-[(1S)-1-(4-bromophenyl)ethyl]-6-oxa-8-azaspiro[4.5]dec-2-en-7-one
PubChem CID56596485
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name8-[(1S)-1-(4-bromophenyl)ethyl]-6-oxa-8-azaspiro[4.5]dec-2-en-7-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC2(CC=CC2)OC1=O
InChIInChI=1S/C16H18BrNO2/c1-12(13-4-6-14(17)7-5-13)18-11-10-16(20-15(18)19)8-2-3-9-16/h2-7,12H,8-11H2,1H3/t12-/m0/s1
InChIKeyJWBPAUHMRIEGNU-LBPRGKRZSA-N
XLogP4.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(1S)-1-(4-bromophenyl)ethyl]-6-oxa-8-azaspiro[4.5]dec-2-en-7-one?
The IUPAC name of 8-[(1S)-1-(4-bromophenyl)ethyl]-6-oxa-8-azaspiro[4.5]dec-2-en-7-one (CID 56596485) is 8-[(1S)-1-(4-bromophenyl)ethyl]-6-oxa-8-azaspiro[4.5]dec-2-en-7-one.
What is the SMILES notation for 8-[(1S)-1-(4-bromophenyl)ethyl]-6-oxa-8-azaspiro[4.5]dec-2-en-7-one?
The canonical SMILES for 8-[(1S)-1-(4-bromophenyl)ethyl]-6-oxa-8-azaspiro[4.5]dec-2-en-7-one is C[C@@H](c1ccc(Br)cc1)N1CCC2(CC=CC2)OC1=O.
What is the InChIKey of 8-[(1S)-1-(4-bromophenyl)ethyl]-6-oxa-8-azaspiro[4.5]dec-2-en-7-one?
The InChIKey is JWBPAUHMRIEGNU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-12(13-4-6-14(17)7-5-13)18-11-10-16(20-15(18)19)8-2-3-9-16/h2-7,12H,8-11H2,1H3/t12-/m0/s1.
What are the key properties of 8-[(1S)-1-(4-bromophenyl)ethyl]-6-oxa-8-azaspiro[4.5]dec-2-en-7-one?
8-[(1S)-1-(4-bromophenyl)ethyl]-6-oxa-8-azaspiro[4.5]dec-2-en-7-one has a molecular weight of 336.23 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S)-1-(4-bromophenyl)ethyl]-6-oxa-8-azaspiro[4.5]dec-2-en-7-one is sourced from PubChem (CID 56596485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).