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

C14H14F3NO2 — CID 15953692

IUPAC(4R,8aR)-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one
SMILESO=C1OC[C@@H](c2ccccc2)N2CCC[C@]12C(F)(F)F
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)13-7-4-8-18(13)11(9-20-12(13)19)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2/t11-,13+/m0/s1
InChIKeyMIPUMRSTOLWKOO-WCQYABFASA-N
MW285.26 g/mol
LogP2.68
Rot. Bonds1

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

(4R,8aR)-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one (PubChem CID 15953692) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is (4R,8aR)-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one.

Molecular Properties

Compound Name(4R,8aR)-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one
PubChem CID15953692
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name(4R,8aR)-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one
SMILESO=C1OC[C@@H](c2ccccc2)N2CCC[C@]12C(F)(F)F
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)13-7-4-8-18(13)11(9-20-12(13)19)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2/t11-,13+/m0/s1
InChIKeyMIPUMRSTOLWKOO-WCQYABFASA-N
XLogP2.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,8aR)-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one?
The IUPAC name of (4R,8aR)-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one (CID 15953692) is (4R,8aR)-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,8aR)-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one?
The canonical SMILES for (4R,8aR)-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)N2CCC[C@]12C(F)(F)F.
What is the InChIKey of (4R,8aR)-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one?
The InChIKey is MIPUMRSTOLWKOO-WCQYABFASA-N. The full InChI is InChI=1S/C14H14F3NO2/c15-14(16,17)13-7-4-8-18(13)11(9-20-12(13)19)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2/t11-,13+/m0/s1.
What are the key properties of (4R,8aR)-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one?
(4R,8aR)-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one has a molecular weight of 285.26 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8aR)-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one is sourced from PubChem (CID 15953692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).