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

C14H12F3NO2 — CID 134837357

IUPAC(4R,8aS)-4-phenyl-8a-(trifluoromethyl)-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one
SMILESO=C1OC[C@@H](c2ccccc2)N2CC=C[C@@]12C(F)(F)F
InChIInChI=1S/C14H12F3NO2/c15-14(16,17)13-7-4-8-18(13)11(9-20-12(13)19)10-5-2-1-3-6-10/h1-7,11H,8-9H2/t11-,13-/m0/s1
InChIKeyXBBIULHJYSSEFU-AAEUAGOBSA-N
MW283.25 g/mol
LogP2.46
Rot. Bonds1

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

(4R,8aS)-4-phenyl-8a-(trifluoromethyl)-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one (PubChem CID 134837357) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is (4R,8aS)-4-phenyl-8a-(trifluoromethyl)-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one.

Molecular Properties

Compound Name(4R,8aS)-4-phenyl-8a-(trifluoromethyl)-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one
PubChem CID134837357
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name(4R,8aS)-4-phenyl-8a-(trifluoromethyl)-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one
SMILESO=C1OC[C@@H](c2ccccc2)N2CC=C[C@@]12C(F)(F)F
InChIInChI=1S/C14H12F3NO2/c15-14(16,17)13-7-4-8-18(13)11(9-20-12(13)19)10-5-2-1-3-6-10/h1-7,11H,8-9H2/t11-,13-/m0/s1
InChIKeyXBBIULHJYSSEFU-AAEUAGOBSA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(Diethylamino)ethyl alpha-phenyl-1-piperidineacetate
CID 72064
Ethyl 1-benzylpiperidine-2-carboxylate
CID 2838690
Ethyl 1-(4-fluorobenzyl)-2-piperidinecarboxylate
CID 2837997
Ethyl 1-(3-fluorobenzyl)-2-piperidinecarboxylate
CID 2838709
Ethyl 1-[2-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 3246748
Bietamiverine Hydrochloride
CID 72063
Ethyl alpha-phenyl-1-piperidineacetate
CID 202135
Butopiprine
CID 71735
Ethyl 1-[3-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 2838149
Ethyl 1-[4-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 2838549
Morpholinium, 4,4-diethyl-2-oxo-3-phenyl-, bromide
CID 200982
4-Morpholineacetic acid, alpha-p-tolyl-, ethyl ester
CID 202137

Frequently Asked Questions

What is the IUPAC name of (4R,8aS)-4-phenyl-8a-(trifluoromethyl)-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one?
The IUPAC name of (4R,8aS)-4-phenyl-8a-(trifluoromethyl)-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one (CID 134837357) is (4R,8aS)-4-phenyl-8a-(trifluoromethyl)-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one.
What is the SMILES notation for (4R,8aS)-4-phenyl-8a-(trifluoromethyl)-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one?
The canonical SMILES for (4R,8aS)-4-phenyl-8a-(trifluoromethyl)-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one is O=C1OC[C@@H](c2ccccc2)N2CC=C[C@@]12C(F)(F)F.
What is the InChIKey of (4R,8aS)-4-phenyl-8a-(trifluoromethyl)-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one?
The InChIKey is XBBIULHJYSSEFU-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H12F3NO2/c15-14(16,17)13-7-4-8-18(13)11(9-20-12(13)19)10-5-2-1-3-6-10/h1-7,11H,8-9H2/t11-,13-/m0/s1.
What are the key properties of (4R,8aS)-4-phenyl-8a-(trifluoromethyl)-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one?
(4R,8aS)-4-phenyl-8a-(trifluoromethyl)-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one has a molecular weight of 283.25 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8aS)-4-phenyl-8a-(trifluoromethyl)-4,6-dihydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one is sourced from PubChem (CID 134837357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).