(4S)-4-(5-chloro-2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one

C11H12ClNO3 — CID 171185976

IUPAC(4S)-4-(5-chloro-2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one
SMILESCc1cc(Cl)cc([C@@H]2CCOC(=O)N2)c1O
InChIInChI=1S/C11H12ClNO3/c1-6-4-7(12)5-8(10(6)14)9-2-3-16-11(15)13-9/h4-5,9,14H,2-3H2,1H3,(H,13,15)/t9-/m0/s1
InChIKeyJEWJRZTYLWSUNW-VIFPVBQESA-N
MW241.67 g/mol
LogP2.53
Rot. Bonds1

About (4S)-4-(5-chloro-2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one

(4S)-4-(5-chloro-2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one (PubChem CID 171185976) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is (4S)-4-(5-chloro-2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(5-chloro-2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one
PubChem CID171185976
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name(4S)-4-(5-chloro-2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one
SMILESCc1cc(Cl)cc([C@@H]2CCOC(=O)N2)c1O
InChIInChI=1S/C11H12ClNO3/c1-6-4-7(12)5-8(10(6)14)9-2-3-16-11(15)13-9/h4-5,9,14H,2-3H2,1H3,(H,13,15)/t9-/m0/s1
InChIKeyJEWJRZTYLWSUNW-VIFPVBQESA-N
XLogP2.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(5-fluoro-2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one
CID 131252377
(4R)-4-(2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one
CID 131484932
(4S)-4-(3,5-dichloro-2-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 131574864
(4R)-4-(5-chloro-2-hydroxy-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187385
(4S)-4-(2,4-dichlorophenyl)-1,3-oxazinan-2-one
CID 171185910
4-chloro-2-methyl-6-[(3S)-morpholin-3-yl]phenol;hydrochloride
CID 171193448
(4S)-4-(4-chloro-2,6-difluorophenyl)-1,3-oxazinan-2-one
CID 171185912
(4S)-4-(2,5-dihydroxyphenyl)-1,3-oxazinan-2-one
CID 131484936
(4S)-4-(2-hydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185519
(4S)-4-(2,6-difluoro-3-methylphenyl)-1,3-oxazinan-2-one
CID 171185840
(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3-oxazinan-2-one
CID 171185353
(4R)-4-(3,5-dihydroxyphenyl)-1,3-oxazinan-2-one
CID 131484934

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-chloro-2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(5-chloro-2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one (CID 171185976) is (4S)-4-(5-chloro-2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(5-chloro-2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(5-chloro-2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one is Cc1cc(Cl)cc([C@@H]2CCOC(=O)N2)c1O.
What is the InChIKey of (4S)-4-(5-chloro-2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one?
The InChIKey is JEWJRZTYLWSUNW-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-6-4-7(12)5-8(10(6)14)9-2-3-16-11(15)13-9/h4-5,9,14H,2-3H2,1H3,(H,13,15)/t9-/m0/s1.
What are the key properties of (4S)-4-(5-chloro-2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one?
(4S)-4-(5-chloro-2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one has a molecular weight of 241.67 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-chloro-2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 171185976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).