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

C19H26BrNO3 — CID 58102378

IUPAC(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](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-DJJJIMSYSA-N
MW396.33 g/mol
LogP4.66
Rot. Bonds5

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

(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one (PubChem CID 58102378) has the molecular formula C19H26BrNO3 and a molecular weight of 396.33 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
PubChem CID58102378
Molecular FormulaC19H26BrNO3
Molecular Weight396.33 g/mol
Exact Mass395.11
IUPAC Name(6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](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-DJJJIMSYSA-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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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one (CID 58102378) is (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-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)N1CC[C@](CC(C)(C)O)(C2CC2)OC1=O.
What is the InChIKey of (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
The InChIKey is PVOBYWOLVKPLLP-DJJJIMSYSA-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 (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one?
(6S)-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 (6S)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-cyclopropyl-6-(2-hydroxy-2-methylpropyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 58102378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).