(4aR,7aS)-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

C14H15F3N2O2 — CID 56774954

IUPAC(4aR,7aS)-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2N1
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)10-3-1-9(2-4-10)5-19-6-11-12(7-19)21-8-13(20)18-11/h1-4,11-12H,5-8H2,(H,18,20)/t11-,12+/m1/s1
InChIKeyJRCOWIUJZLAGDP-NEPJUHHUSA-N
MW300.28 g/mol
LogP1.40
Rot. Bonds2

About (4aR,7aS)-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56774954) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is (4aR,7aS)-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56774954
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name(4aR,7aS)-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C1CO[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2N1
InChIInChI=1S/C14H15F3N2O2/c15-14(16,17)10-3-1-9(2-4-10)5-19-6-11-12(7-19)21-8-13(20)18-11/h1-4,11-12H,5-8H2,(H,18,20)/t11-,12+/m1/s1
InChIKeyJRCOWIUJZLAGDP-NEPJUHHUSA-N
XLogP1.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,7aS)-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one (CID 56774954) is (4aR,7aS)-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is O=C1CO[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]2N1.
What is the InChIKey of (4aR,7aS)-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is JRCOWIUJZLAGDP-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c15-14(16,17)10-3-1-9(2-4-10)5-19-6-11-12(7-19)21-8-13(20)18-11/h1-4,11-12H,5-8H2,(H,18,20)/t11-,12+/m1/s1.
What are the key properties of (4aR,7aS)-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 300.28 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-[[4-(trifluoromethyl)phenyl]methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56774954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).