3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one

C36H48Br2N2O6 — CID 162243349

IUPAC3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC2(CCC(C)(O)CC2)OC1=O.C[C@@H](c1ccc(Br)cc1)N1CCC2(CCC(C)(O)CC2)OC1=O
InChIInChI=1S/2C18H24BrNO3/c2*1-13(14-3-5-15(19)6-4-14)20-12-11-18(23-16(20)21)9-7-17(2,22)8-10-18/h2*3-6,13,22H,7-12H2,1-2H3/t2*13-,17?,18?/m00/s1
InChIKeyZWZPRQFAOIUSPH-CVROZOSKSA-N
MW764.60 g/mol
LogP8.83
Rot. Bonds4

About 3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one

3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 162243349) has the molecular formula C36H48Br2N2O6 and a molecular weight of 764.60 g/mol. Its IUPAC name is 3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID162243349
Molecular FormulaC36H48Br2N2O6
Molecular Weight764.60 g/mol
Exact Mass762.19
IUPAC Name3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC2(CCC(C)(O)CC2)OC1=O.C[C@@H](c1ccc(Br)cc1)N1CCC2(CCC(C)(O)CC2)OC1=O
InChIInChI=1S/2C18H24BrNO3/c2*1-13(14-3-5-15(19)6-4-14)20-12-11-18(23-16(20)21)9-7-17(2,22)8-10-18/h2*3-6,13,22H,7-12H2,1-2H3/t2*13-,17?,18?/m00/s1
InChIKeyZWZPRQFAOIUSPH-CVROZOSKSA-N
XLogP8.83
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.60
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[amino(hydroxy)methyl]-3-[1-(4-bromophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 77454703
ethyl 3-[1-(4-bromophenyl)ethyl]-2-oxo-1-oxa-3-azaspiro[5.5]undecane-9-carboxylate
CID 77394129
3-[(1S)-1-(4-aminophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 70652584
3-[(1S)-1-(4-chlorophenyl)ethyl]-12,12-dimethyl-5,10,14-trioxa-3-azadispiro[5.2.59.26]hexadecan-4-one
CID 70498015
9-hydroxy-3-(1-phenylethyl)-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996360
9-hydroxy-3-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996624
3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
CID 56595801
4-[1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile
CID 77394126
(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-6-phenyl-1,3-oxazinan-2-one
CID 59532373
3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 56595757
3-[1-(4-bromophenyl)ethyl]-6-[(2R)-2,3-dihydroxypropyl]-6-(4-fluorophenyl)-1,3-oxazinan-2-one
CID 68724989
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid
CID 58109735

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 162243349) is 3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one is C[C@@H](c1ccc(Br)cc1)N1CCC2(CCC(C)(O)CC2)OC1=O.C[C@@H](c1ccc(Br)cc1)N1CCC2(CCC(C)(O)CC2)OC1=O.
What is the InChIKey of 3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is ZWZPRQFAOIUSPH-CVROZOSKSA-N. The full InChI is InChI=1S/2C18H24BrNO3/c2*1-13(14-3-5-15(19)6-4-14)20-12-11-18(23-16(20)21)9-7-17(2,22)8-10-18/h2*3-6,13,22H,7-12H2,1-2H3/t2*13-,17?,18?/m00/s1.
What are the key properties of 3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one?
3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 764.60 g/mol, XLogP of 8.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 162243349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).