3-[(1S)-1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione

C17H20BrNO3 — CID 56595752

IUPAC3-[(1S)-1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC2(CCC(=O)CC2)OC1=O
InChIInChI=1S/C17H20BrNO3/c1-12(13-2-4-14(18)5-3-13)19-11-10-17(22-16(19)21)8-6-15(20)7-9-17/h2-5,12H,6-11H2,1H3/t12-/m0/s1
InChIKeyBVXQZGIOWDTFFV-LBPRGKRZSA-N
MW366.25 g/mol
LogP4.23
Rot. Bonds2

About 3-[(1S)-1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione

3-[(1S)-1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione (PubChem CID 56595752) has the molecular formula C17H20BrNO3 and a molecular weight of 366.25 g/mol. Its IUPAC name is 3-[(1S)-1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione.

Molecular Properties

Compound Name3-[(1S)-1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
PubChem CID56595752
Molecular FormulaC17H20BrNO3
Molecular Weight366.25 g/mol
Exact Mass365.06
IUPAC Name3-[(1S)-1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC2(CCC(=O)CC2)OC1=O
InChIInChI=1S/C17H20BrNO3/c1-12(13-2-4-14(18)5-3-13)19-11-10-17(22-16(19)21)8-6-15(20)7-9-17/h2-5,12H,6-11H2,1H3/t12-/m0/s1
InChIKeyBVXQZGIOWDTFFV-LBPRGKRZSA-N
XLogP4.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(S)-1-(3,4-Difluoro-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 56595758
3-[(S)-1-(4-Trifluoromethyl-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 56595801
3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxamide
CID 56595802
3-[1-(4-Bromo-phenyl)-cyclopropyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 56595805
8-[(S)-1-(4-Bromo-phenyl)-ethyl]-6-oxa-8-aza-spiro[4.5]dec-2-en-7-one
CID 56596485
3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 56596486
3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
CID 67995690
3-[(S)-1-(4-tert-Butyl-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67995942
3-[(S)-1-(4-Difluoromethyl-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67995958
3-[(S)-1-Phenyl-propyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67996093
3-[(S)-1-Phenyl-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67996134
3-[(S)-1-(4-Fluoro-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67996158

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione (CID 56595752) is 3-[(1S)-1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione.
What is the SMILES notation for 3-[(1S)-1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The canonical SMILES for 3-[(1S)-1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione is C[C@@H](c1ccc(Br)cc1)N1CCC2(CCC(=O)CC2)OC1=O.
What is the InChIKey of 3-[(1S)-1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The InChIKey is BVXQZGIOWDTFFV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-12(13-2-4-14(18)5-3-13)19-11-10-17(22-16(19)21)8-6-15(20)7-9-17/h2-5,12H,6-11H2,1H3/t12-/m0/s1.
What are the key properties of 3-[(1S)-1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
3-[(1S)-1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione has a molecular weight of 366.25 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione is sourced from PubChem (CID 56595752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).