(4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride

C10H10ClF2NO5 — CID 171186274

IUPAC(4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@@H](c2ccc(O)c(O)c2O)C(F)(F)CO1
InChIInChI=1S/C10H9F2NO5.ClH/c11-10(12)3-18-9(17)13-8(10)4-1-2-5(14)7(16)6(4)15;/h1-2,8,14-16H,3H2,(H,13,17);1H/t8-;/m0./s1
InChIKeyUOEIIHWXCSOZEI-QRPNPIFTSA-N
MW297.64 g/mol
LogP1.64
Rot. Bonds1

About (4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride

(4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171186274) has the molecular formula C10H10ClF2NO5 and a molecular weight of 297.64 g/mol. Its IUPAC name is (4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171186274
Molecular FormulaC10H10ClF2NO5
Molecular Weight297.64 g/mol
Exact Mass297.02
IUPAC Name(4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCl.O=C1N[C@@H](c2ccc(O)c(O)c2O)C(F)(F)CO1
InChIInChI=1S/C10H9F2NO5.ClH/c11-10(12)3-18-9(17)13-8(10)4-1-2-5(14)7(16)6(4)15;/h1-2,8,14-16H,3H2,(H,13,17);1H/t8-;/m0./s1
InChIKeyUOEIIHWXCSOZEI-QRPNPIFTSA-N
XLogP1.64
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.64
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171186274) is (4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride is Cl.O=C1N[C@@H](c2ccc(O)c(O)c2O)C(F)(F)CO1.
What is the InChIKey of (4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is UOEIIHWXCSOZEI-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H9F2NO5.ClH/c11-10(12)3-18-9(17)13-8(10)4-1-2-5(14)7(16)6(4)15;/h1-2,8,14-16H,3H2,(H,13,17);1H/t8-;/m0./s1.
What are the key properties of (4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
(4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 297.64 g/mol, XLogP of 1.64, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-difluoro-4-(2,3,4-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171186274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).