3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one

C19H26BrNO3 — CID 58118583

IUPAC3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC(CC(C)(C)O)(C2CC2)OC1=O
InChIInChI=1S/C19H26BrNO3/c1-13(14-4-8-16(20)9-5-14)21-11-10-19(15-6-7-15,24-17(21)22)12-18(2,3)23/h4-5,8-9,13,15,23H,6-7,10-12H2,1-3H3/t13-,19?/m0/s1
InChIKeyPVOBYWOLVKPLLP-YTJLLHSVSA-N
MW396.33 g/mol
LogP4.66
Rot. Bonds5

About 3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one

3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one (PubChem CID 58118583) has the molecular formula C19H26BrNO3 and a molecular weight of 396.33 g/mol. Its IUPAC name is 3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
PubChem CID58118583
Molecular FormulaC19H26BrNO3
Molecular Weight396.33 g/mol
Exact Mass395.11
IUPAC Name3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CCC(CC(C)(C)O)(C2CC2)OC1=O
InChIInChI=1S/C19H26BrNO3/c1-13(14-4-8-16(20)9-5-14)21-11-10-19(15-6-7-15,24-17(21)22)12-18(2,3)23/h4-5,8-9,13,15,23H,6-7,10-12H2,1-3H3/t13-,19?/m0/s1
InChIKeyPVOBYWOLVKPLLP-YTJLLHSVSA-N
XLogP4.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-3-((S)-1-(4-bromophenyl)ethyl)-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 44599033
(S)-3-((S)-1-(4-bromophenyl)ethyl)-6-(4-fluorophenyl)-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
CID 59635628
3-[2-(4-Bromophenyl)propan-2-yl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 50905954
3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 56595757
3-[2-(4-Bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 56595803
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
(3R,5S)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one
CID 56596488
(3S,5R)-8-[(1S)-1-(4-bromophenyl)ethyl]-3-hydroxy-6-oxa-8-azaspiro[4.5]decan-7-one
CID 67995995
3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-9-methyl-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996350
3-[(S)-(4-Bromo-phenyl)-cyclopropyl-methyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67996364

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The IUPAC name of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one (CID 58118583) is 3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The canonical SMILES for 3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one is C[C@@H](c1ccc(Br)cc1)N1CCC(CC(C)(C)O)(C2CC2)OC1=O.
What is the InChIKey of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The InChIKey is PVOBYWOLVKPLLP-YTJLLHSVSA-N. The full InChI is InChI=1S/C19H26BrNO3/c1-13(14-4-8-16(20)9-5-14)21-11-10-19(15-6-7-15,24-17(21)22)12-18(2,3)23/h4-5,8-9,13,15,23H,6-7,10-12H2,1-3H3/t13-,19?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one has a molecular weight of 396.33 g/mol, XLogP of 4.66, 5 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]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 58118583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).