methyl 2-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoate;hydrochloride

C12H12ClF2NO4 — CID 171187106

IUPACmethyl 2-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1[C@@H]1NC(=O)OCC1(F)F.Cl
InChIInChI=1S/C12H11F2NO4.ClH/c1-18-10(16)8-5-3-2-4-7(8)9-12(13,14)6-19-11(17)15-9;/h2-5,9H,6H2,1H3,(H,15,17);1H/t9-;/m0./s1
InChIKeyDDFQOIBHXWEZQF-FVGYRXGTSA-N
MW307.68 g/mol
LogP2.31
Rot. Bonds2

About methyl 2-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoate;hydrochloride

methyl 2-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoate;hydrochloride (PubChem CID 171187106) has the molecular formula C12H12ClF2NO4 and a molecular weight of 307.68 g/mol. Its IUPAC name is methyl 2-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoate;hydrochloride
PubChem CID171187106
Molecular FormulaC12H12ClF2NO4
Molecular Weight307.68 g/mol
Exact Mass307.04
IUPAC Namemethyl 2-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1[C@@H]1NC(=O)OCC1(F)F.Cl
InChIInChI=1S/C12H11F2NO4.ClH/c1-18-10(16)8-5-3-2-4-7(8)9-12(13,14)6-19-11(17)15-9;/h2-5,9H,6H2,1H3,(H,15,17);1H/t9-;/m0./s1
InChIKeyDDFQOIBHXWEZQF-FVGYRXGTSA-N
XLogP2.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.68
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoate;hydrochloride with MolForge

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Related Compounds

(4R)-5,5-difluoro-4-(2,4,5-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187640
(4R)-4-(2-bromophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187559
methyl 2-(2,2-difluorocyclopropyl)benzoate
CID 121314140
(4S)-5,5-difluoro-4-(4-methylnaphthalen-1-yl)-1,3-oxazinan-2-one;hydrochloride
CID 171186926
(4R)-4-[2-(difluoromethoxy)phenyl]-5,5-difluoro-1,3-oxazinan-2-one
CID 171188521
(4R)-4-(3-ethoxy-2-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171188868
2-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzonitrile
CID 171187869
(4R)-4-(2,6-dimethoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187796
(4R)-5,5-difluoro-4-phenyl-1,3-oxazinan-2-one
CID 171188729
(4R)-4-(2-chloro-3-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187982
(4R)-5,5-difluoro-4-(2-phenylmethoxyphenyl)-1,3-oxazinan-2-one
CID 171188735
(4S)-5,5-difluoro-4-(2-fluoro-4-methoxyphenyl)-1,3-oxazinan-2-one
CID 171186285

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoate;hydrochloride?
The IUPAC name of methyl 2-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoate;hydrochloride (CID 171187106) is methyl 2-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 2-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 2-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoate;hydrochloride is COC(=O)c1ccccc1[C@@H]1NC(=O)OCC1(F)F.Cl.
What is the InChIKey of methyl 2-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoate;hydrochloride?
The InChIKey is DDFQOIBHXWEZQF-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H11F2NO4.ClH/c1-18-10(16)8-5-3-2-4-7(8)9-12(13,14)6-19-11(17)15-9;/h2-5,9H,6H2,1H3,(H,15,17);1H/t9-;/m0./s1.
What are the key properties of methyl 2-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoate;hydrochloride?
methyl 2-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoate;hydrochloride has a molecular weight of 307.68 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoate;hydrochloride is sourced from PubChem (CID 171187106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).