4-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride

C11H10ClF2NO4 — CID 171187582

IUPAC4-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride
SMILESCl.O=C1N[C@H](c2ccc(C(=O)O)cc2)C(F)(F)CO1
InChIInChI=1S/C11H9F2NO4.ClH/c12-11(13)5-18-10(17)14-8(11)6-1-3-7(4-2-6)9(15)16;/h1-4,8H,5H2,(H,14,17)(H,15,16);1H/t8-;/m1./s1
InChIKeyQKTGJERZNLZCCZ-DDWIOCJRSA-N
MW293.65 g/mol
LogP2.22
Rot. Bonds2

About 4-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride

4-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride (PubChem CID 171187582) has the molecular formula C11H10ClF2NO4 and a molecular weight of 293.65 g/mol. Its IUPAC name is 4-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride
PubChem CID171187582
Molecular FormulaC11H10ClF2NO4
Molecular Weight293.65 g/mol
Exact Mass293.03
IUPAC Name4-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride
SMILESCl.O=C1N[C@H](c2ccc(C(=O)O)cc2)C(F)(F)CO1
InChIInChI=1S/C11H9F2NO4.ClH/c12-11(13)5-18-10(17)14-8(11)6-1-3-7(4-2-6)9(15)16;/h1-4,8H,5H2,(H,14,17)(H,15,16);1H/t8-;/m1./s1
InChIKeyQKTGJERZNLZCCZ-DDWIOCJRSA-N
XLogP2.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.65
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride
CID 171186105
(4R)-5,5-difluoro-4-(4-fluorophenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187650
(4R)-5,5-difluoro-4-phenyl-1,3-oxazinan-2-one
CID 171188729
[4-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]phenyl] acetate
CID 171186983
(4S)-4-(3,4-dichlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171186414
(4R)-4-(3-chloro-4-fluorophenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187822
(4R)-4-(3-bromo-4-methylphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171187988
(4S)-5,5-difluoro-4-(3-methylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187010
5-[(4S)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]-2-fluorobenzonitrile
CID 171187095
(4S)-4-(3-bromo-4-chlorophenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171186789
(4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171186274
(4R)-4-(3-ethoxy-4-hydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187777

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride (CID 171187582) is 4-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride is Cl.O=C1N[C@H](c2ccc(C(=O)O)cc2)C(F)(F)CO1.
What is the InChIKey of 4-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride?
The InChIKey is QKTGJERZNLZCCZ-DDWIOCJRSA-N. The full InChI is InChI=1S/C11H9F2NO4.ClH/c12-11(13)5-18-10(17)14-8(11)6-1-3-7(4-2-6)9(15)16;/h1-4,8H,5H2,(H,14,17)(H,15,16);1H/t8-;/m1./s1.
What are the key properties of 4-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride?
4-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride has a molecular weight of 293.65 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-5,5-difluoro-2-oxo-1,3-oxazinan-4-yl]benzoic acid;hydrochloride is sourced from PubChem (CID 171187582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).