(8aS)-4-(3,5-difluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ol

C13H15F2NO2 — CID 163859480

IUPAC(8aS)-4-(3,5-difluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ol
SMILESOC1OC[C@@H]2CCCN2C1c1cc(F)cc(F)c1
InChIInChI=1S/C13H15F2NO2/c14-9-4-8(5-10(15)6-9)12-13(17)18-7-11-2-1-3-16(11)12/h4-6,11-13,17H,1-3,7H2/t11-,12?,13?/m0/s1
InChIKeyPBFGFZSVDDQHFG-HIFPTAJRSA-N
MW255.26 g/mol
LogP1.82
Rot. Bonds1

About (8aS)-4-(3,5-difluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ol

(8aS)-4-(3,5-difluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ol (PubChem CID 163859480) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is (8aS)-4-(3,5-difluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ol.

Molecular Properties

Compound Name(8aS)-4-(3,5-difluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ol
PubChem CID163859480
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name(8aS)-4-(3,5-difluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ol
SMILESOC1OC[C@@H]2CCCN2C1c1cc(F)cc(F)c1
InChIInChI=1S/C13H15F2NO2/c14-9-4-8(5-10(15)6-9)12-13(17)18-7-11-2-1-3-16(11)12/h4-6,11-13,17H,1-3,7H2/t11-,12?,13?/m0/s1
InChIKeyPBFGFZSVDDQHFG-HIFPTAJRSA-N
XLogP1.82
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8aS)-4-(3,5-difluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ol 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 (8aS)-4-(3,5-difluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ol?
The IUPAC name of (8aS)-4-(3,5-difluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ol (CID 163859480) is (8aS)-4-(3,5-difluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ol.
What is the SMILES notation for (8aS)-4-(3,5-difluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ol?
The canonical SMILES for (8aS)-4-(3,5-difluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ol is OC1OC[C@@H]2CCCN2C1c1cc(F)cc(F)c1.
What is the InChIKey of (8aS)-4-(3,5-difluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ol?
The InChIKey is PBFGFZSVDDQHFG-HIFPTAJRSA-N. The full InChI is InChI=1S/C13H15F2NO2/c14-9-4-8(5-10(15)6-9)12-13(17)18-7-11-2-1-3-16(11)12/h4-6,11-13,17H,1-3,7H2/t11-,12?,13?/m0/s1.
What are the key properties of (8aS)-4-(3,5-difluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ol?
(8aS)-4-(3,5-difluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ol has a molecular weight of 255.26 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-4-(3,5-difluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ol is sourced from PubChem (CID 163859480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).