(3S,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one

C16H20BrNO3 — CID 67995995

IUPAC(3S,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@@]2(CC[C@H](O)C2)OC1=O
InChIInChI=1S/C16H20BrNO3/c1-11(12-2-4-13(17)5-3-12)18-9-8-16(21-15(18)20)7-6-14(19)10-16/h2-5,11,14,19H,6-10H2,1H3/t11-,14-,16+/m0/s1
InChIKeyPBKZQTKWICVGPX-HZUKXOBISA-N
MW354.24 g/mol
LogP3.64
Rot. Bonds2

About (3S,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one

(3S,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one (PubChem CID 67995995) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is (3S,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name(3S,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one
PubChem CID67995995
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name(3S,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@@]2(CC[C@H](O)C2)OC1=O
InChIInChI=1S/C16H20BrNO3/c1-11(12-2-4-13(17)5-3-12)18-9-8-16(21-15(18)20)7-6-14(19)10-16/h2-5,11,14,19H,6-10H2,1H3/t11-,14-,16+/m0/s1
InChIKeyPBKZQTKWICVGPX-HZUKXOBISA-N
XLogP3.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one?
The IUPAC name of (3S,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one (CID 67995995) is (3S,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one.
What is the SMILES notation for (3S,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one?
The canonical SMILES for (3S,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one is C[C@@H](c1ccc(Br)cc1)N1CC[C@@]2(CC[C@H](O)C2)OC1=O.
What is the InChIKey of (3S,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one?
The InChIKey is PBKZQTKWICVGPX-HZUKXOBISA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-11(12-2-4-13(17)5-3-12)18-9-8-16(21-15(18)20)7-6-14(19)10-16/h2-5,11,14,19H,6-10H2,1H3/t11-,14-,16+/m0/s1.
What are the key properties of (3S,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one?
(3S,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one has a molecular weight of 354.24 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one is sourced from PubChem (CID 67995995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).