(4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one

C12H13FN2O4 — CID 171186807

IUPAC(4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@H]1c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13FN2O4/c1-12(2)6-19-11(16)14-10(12)7-3-4-8(13)9(5-7)15(17)18/h3-5,10H,6H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeyKIPRGKAZYIVSOZ-JTQLQIEISA-N
MW268.24 g/mol
LogP2.54
Rot. Bonds2

About (4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one

(4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one (PubChem CID 171186807) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is (4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
PubChem CID171186807
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name(4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@H]1c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13FN2O4/c1-12(2)6-19-11(16)14-10(12)7-3-4-8(13)9(5-7)15(17)18/h3-5,10H,6H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeyKIPRGKAZYIVSOZ-JTQLQIEISA-N
XLogP2.54
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(4-hydroxy-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186271
(4R)-4-(3,4-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188446
(4R)-4-(4-fluoro-2-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188183
(4R)-4-(4-bromo-3-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187865
(4S)-5,5-dimethyl-4-(2-nitrophenyl)-1,3-oxazinan-2-one
CID 171186092
(4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186348
2-(4-fluoro-3-nitrophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline
CID 141309201
(4R)-4-(4-chloro-3-nitrophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171188239
(4S)-4-(3,4-dichlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186417
(4R)-5,5-difluoro-4-(4-hydroxy-3-nitrophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187726
(4S)-4-(3,4-dibromophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187418
(4S)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187463

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one (CID 171186807) is (4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one is CC1(C)COC(=O)N[C@H]1c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of (4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The InChIKey is KIPRGKAZYIVSOZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13FN2O4/c1-12(2)6-19-11(16)14-10(12)7-3-4-8(13)9(5-7)15(17)18/h3-5,10H,6H2,1-2H3,(H,14,16)/t10-/m0/s1.
What are the key properties of (4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
(4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one has a molecular weight of 268.24 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 171186807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).