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

C18H24BrNO3 — CID 67996350

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
InChIInChI=1S/C18H24BrNO3/c1-13(14-3-5-15(19)6-4-14)20-12-11-18(23-16(20)21)9-7-17(2,22)8-10-18/h3-6,13,22H,7-12H2,1-2H3/t13-,17?,18?/m0/s1
InChIKeyFRSPWWOIEFEAEJ-TZYSRNFLSA-N
MW382.30 g/mol
LogP4.42
Rot. Bonds2

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 67996350) has the molecular formula C18H24BrNO3 and a molecular weight of 382.30 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 CID67996350
Molecular FormulaC18H24BrNO3
Molecular Weight382.30 g/mol
Exact Mass381.09
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
InChIInChI=1S/C18H24BrNO3/c1-13(14-3-5-15(19)6-4-14)20-12-11-18(23-16(20)21)9-7-17(2,22)8-10-18/h3-6,13,22H,7-12H2,1-2H3/t13-,17?,18?/m0/s1
InChIKeyFRSPWWOIEFEAEJ-TZYSRNFLSA-N
XLogP4.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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 67996350) 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.
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 FRSPWWOIEFEAEJ-TZYSRNFLSA-N. The full InChI is InChI=1S/C18H24BrNO3/c1-13(14-3-5-15(19)6-4-14)20-12-11-18(23-16(20)21)9-7-17(2,22)8-10-18/h3-6,13,22H,7-12H2,1-2H3/t13-,17?,18?/m0/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 382.30 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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 67996350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).