(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3-oxazinan-2-one

C11H12ClNO4 — CID 171185353

IUPAC(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3-oxazinan-2-one
SMILESCOc1cc([C@H]2CCOC(=O)N2)cc(Cl)c1O
InChIInChI=1S/C11H12ClNO4/c1-16-9-5-6(4-7(12)10(9)14)8-2-3-17-11(15)13-8/h4-5,8,14H,2-3H2,1H3,(H,13,15)/t8-/m1/s1
InChIKeyRWPYJEWWADEEBV-MRVPVSSYSA-N
MW257.67 g/mol
LogP2.23
Rot. Bonds2

About (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3-oxazinan-2-one

(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3-oxazinan-2-one (PubChem CID 171185353) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3-oxazinan-2-one
PubChem CID171185353
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3-oxazinan-2-one
SMILESCOc1cc([C@H]2CCOC(=O)N2)cc(Cl)c1O
InChIInChI=1S/C11H12ClNO4/c1-16-9-5-6(4-7(12)10(9)14)8-2-3-17-11(15)13-8/h4-5,8,14H,2-3H2,1H3,(H,13,15)/t8-/m1/s1
InChIKeyRWPYJEWWADEEBV-MRVPVSSYSA-N
XLogP2.23
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(4-chloro-3-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185245
(4R)-4-(4-hydroxy-3-methoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184949
(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188808
(4R)-4-(3-methoxy-4-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185050
2-chloro-6-methoxy-4-[(2S)-pyrrolidin-2-yl]phenol
CID 66519193
(4R)-4-(3,5-dihydroxyphenyl)-1,3-oxazinan-2-one
CID 131484934
2-chloro-6-methoxy-4-[(2R)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171196156
(4R)-4-(2-hydroxy-4,6-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171185100
(4S)-4-(4-hydroxy-3-methoxyphenyl)-1,3-oxazolidin-2-one
CID 129373304
(4R)-4-(3-chloro-4-ethoxy-5-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185379
(4S)-4-(6-methoxynaphthalen-2-yl)-1,3-oxazinan-2-one
CID 171185502
(4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171185345

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3-oxazinan-2-one (CID 171185353) is (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3-oxazinan-2-one is COc1cc([C@H]2CCOC(=O)N2)cc(Cl)c1O.
What is the InChIKey of (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3-oxazinan-2-one?
The InChIKey is RWPYJEWWADEEBV-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-16-9-5-6(4-7(12)10(9)14)8-2-3-17-11(15)13-8/h4-5,8,14H,2-3H2,1H3,(H,13,15)/t8-/m1/s1.
What are the key properties of (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3-oxazinan-2-one?
(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3-oxazinan-2-one has a molecular weight of 257.67 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 171185353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).