(4S)-4-[(1S,2S)-1,2-dihydroxy-2-[4-(trifluoromethyl)phenyl]propyl]-5,5-dimethyl-1,3-oxazinan-2-one

C16H20F3NO4 — CID 118601193

IUPAC(4S)-4-[(1S,2S)-1,2-dihydroxy-2-[4-(trifluoromethyl)phenyl]propyl]-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@@H]1[C@H](O)[C@@](C)(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO4/c1-14(2)8-24-13(22)20-11(14)12(21)15(3,23)9-4-6-10(7-5-9)16(17,18)19/h4-7,11-12,21,23H,8H2,1-3H3,(H,20,22)/t11-,12+,15+/m1/s1
InChIKeyJGVPTRCYMKHZPX-XUJVJEKNSA-N
MW347.33 g/mol
LogP2.41
Rot. Bonds3

About (4S)-4-[(1S,2S)-1,2-dihydroxy-2-[4-(trifluoromethyl)phenyl]propyl]-5,5-dimethyl-1,3-oxazinan-2-one

(4S)-4-[(1S,2S)-1,2-dihydroxy-2-[4-(trifluoromethyl)phenyl]propyl]-5,5-dimethyl-1,3-oxazinan-2-one (PubChem CID 118601193) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is (4S)-4-[(1S,2S)-1,2-dihydroxy-2-[4-(trifluoromethyl)phenyl]propyl]-5,5-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-[(1S,2S)-1,2-dihydroxy-2-[4-(trifluoromethyl)phenyl]propyl]-5,5-dimethyl-1,3-oxazinan-2-one
PubChem CID118601193
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Name(4S)-4-[(1S,2S)-1,2-dihydroxy-2-[4-(trifluoromethyl)phenyl]propyl]-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@@H]1[C@H](O)[C@@](C)(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO4/c1-14(2)8-24-13(22)20-11(14)12(21)15(3,23)9-4-6-10(7-5-9)16(17,18)19/h4-7,11-12,21,23H,8H2,1-3H3,(H,20,22)/t11-,12+,15+/m1/s1
InChIKeyJGVPTRCYMKHZPX-XUJVJEKNSA-N
XLogP2.41
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1S,2S)-1,2-dihydroxy-2-[4-(trifluoromethyl)phenyl]propyl]-5,5-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-[(1S,2S)-1,2-dihydroxy-2-[4-(trifluoromethyl)phenyl]propyl]-5,5-dimethyl-1,3-oxazinan-2-one (CID 118601193) is (4S)-4-[(1S,2S)-1,2-dihydroxy-2-[4-(trifluoromethyl)phenyl]propyl]-5,5-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-[(1S,2S)-1,2-dihydroxy-2-[4-(trifluoromethyl)phenyl]propyl]-5,5-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-[(1S,2S)-1,2-dihydroxy-2-[4-(trifluoromethyl)phenyl]propyl]-5,5-dimethyl-1,3-oxazinan-2-one is CC1(C)COC(=O)N[C@@H]1[C@H](O)[C@@](C)(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4S)-4-[(1S,2S)-1,2-dihydroxy-2-[4-(trifluoromethyl)phenyl]propyl]-5,5-dimethyl-1,3-oxazinan-2-one?
The InChIKey is JGVPTRCYMKHZPX-XUJVJEKNSA-N. The full InChI is InChI=1S/C16H20F3NO4/c1-14(2)8-24-13(22)20-11(14)12(21)15(3,23)9-4-6-10(7-5-9)16(17,18)19/h4-7,11-12,21,23H,8H2,1-3H3,(H,20,22)/t11-,12+,15+/m1/s1.
What are the key properties of (4S)-4-[(1S,2S)-1,2-dihydroxy-2-[4-(trifluoromethyl)phenyl]propyl]-5,5-dimethyl-1,3-oxazinan-2-one?
(4S)-4-[(1S,2S)-1,2-dihydroxy-2-[4-(trifluoromethyl)phenyl]propyl]-5,5-dimethyl-1,3-oxazinan-2-one has a molecular weight of 347.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1S,2S)-1,2-dihydroxy-2-[4-(trifluoromethyl)phenyl]propyl]-5,5-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 118601193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).