(4R,7R,8S,8aS)-7,8-dihydroxy-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one

C14H14F3NO4 — CID 134837356

IUPAC(4R,7R,8S,8aS)-7,8-dihydroxy-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one
SMILESO=C1OC[C@@H](c2ccccc2)N2C[C@@H](O)[C@@H](O)[C@@]12C(F)(F)F
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)13-11(20)10(19)6-18(13)9(7-22-12(13)21)8-4-2-1-3-5-8/h1-5,9-11,19-20H,6-7H2/t9-,10+,11+,13-/m0/s1
InChIKeyALOUBLWGMOFBJD-WGBDABJCSA-N
MW317.26 g/mol
LogP0.62
Rot. Bonds1

About (4R,7R,8S,8aS)-7,8-dihydroxy-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one

(4R,7R,8S,8aS)-7,8-dihydroxy-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one (PubChem CID 134837356) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is (4R,7R,8S,8aS)-7,8-dihydroxy-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one.

Molecular Properties

Compound Name(4R,7R,8S,8aS)-7,8-dihydroxy-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one
PubChem CID134837356
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Name(4R,7R,8S,8aS)-7,8-dihydroxy-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one
SMILESO=C1OC[C@@H](c2ccccc2)N2C[C@@H](O)[C@@H](O)[C@@]12C(F)(F)F
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)13-11(20)10(19)6-18(13)9(7-22-12(13)21)8-4-2-1-3-5-8/h1-5,9-11,19-20H,6-7H2/t9-,10+,11+,13-/m0/s1
InChIKeyALOUBLWGMOFBJD-WGBDABJCSA-N
XLogP0.62
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,7R,8S,8aS)-7,8-dihydroxy-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,8S,8aS)-7,8-dihydroxy-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one?
The IUPAC name of (4R,7R,8S,8aS)-7,8-dihydroxy-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one (CID 134837356) is (4R,7R,8S,8aS)-7,8-dihydroxy-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one.
What is the SMILES notation for (4R,7R,8S,8aS)-7,8-dihydroxy-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one?
The canonical SMILES for (4R,7R,8S,8aS)-7,8-dihydroxy-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one is O=C1OC[C@@H](c2ccccc2)N2C[C@@H](O)[C@@H](O)[C@@]12C(F)(F)F.
What is the InChIKey of (4R,7R,8S,8aS)-7,8-dihydroxy-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one?
The InChIKey is ALOUBLWGMOFBJD-WGBDABJCSA-N. The full InChI is InChI=1S/C14H14F3NO4/c15-14(16,17)13-11(20)10(19)6-18(13)9(7-22-12(13)21)8-4-2-1-3-5-8/h1-5,9-11,19-20H,6-7H2/t9-,10+,11+,13-/m0/s1.
What are the key properties of (4R,7R,8S,8aS)-7,8-dihydroxy-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one?
(4R,7R,8S,8aS)-7,8-dihydroxy-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one has a molecular weight of 317.26 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,8S,8aS)-7,8-dihydroxy-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one is sourced from PubChem (CID 134837356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).