(3S,7aS)-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;2,2-difluoropropane

C15H19F2NO2 — CID 142268328

IUPAC(3S,7aS)-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;2,2-difluoropropane
SMILESCC(C)(F)F.O=C1CC[C@H]2CO[C@@H](c3ccccc3)N12
InChIInChI=1S/C12H13NO2.C3H6F2/c14-11-7-6-10-8-15-12(13(10)11)9-4-2-1-3-5-9;1-3(2,4)5/h1-5,10,12H,6-8H2;1-2H3/t10-,12-;/m0./s1
InChIKeyQPPVUVPECUCWET-JGAZGGJJSA-N
MW283.32 g/mol
LogP3.37
Rot. Bonds1

About (3S,7aS)-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;2,2-difluoropropane

(3S,7aS)-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;2,2-difluoropropane (PubChem CID 142268328) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is (3S,7aS)-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;2,2-difluoropropane.

Molecular Properties

Compound Name(3S,7aS)-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;2,2-difluoropropane
PubChem CID142268328
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name(3S,7aS)-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;2,2-difluoropropane
SMILESCC(C)(F)F.O=C1CC[C@H]2CO[C@@H](c3ccccc3)N12
InChIInChI=1S/C12H13NO2.C3H6F2/c14-11-7-6-10-8-15-12(13(10)11)9-4-2-1-3-5-9;1-3(2,4)5/h1-5,10,12H,6-8H2;1-2H3/t10-,12-;/m0./s1
InChIKeyQPPVUVPECUCWET-JGAZGGJJSA-N
XLogP3.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;2,2-difluoropropane?
The IUPAC name of (3S,7aS)-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;2,2-difluoropropane (CID 142268328) is (3S,7aS)-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;2,2-difluoropropane.
What is the SMILES notation for (3S,7aS)-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;2,2-difluoropropane?
The canonical SMILES for (3S,7aS)-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;2,2-difluoropropane is CC(C)(F)F.O=C1CC[C@H]2CO[C@@H](c3ccccc3)N12.
What is the InChIKey of (3S,7aS)-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;2,2-difluoropropane?
The InChIKey is QPPVUVPECUCWET-JGAZGGJJSA-N. The full InChI is InChI=1S/C12H13NO2.C3H6F2/c14-11-7-6-10-8-15-12(13(10)11)9-4-2-1-3-5-9;1-3(2,4)5/h1-5,10,12H,6-8H2;1-2H3/t10-,12-;/m0./s1.
What are the key properties of (3S,7aS)-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;2,2-difluoropropane?
(3S,7aS)-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;2,2-difluoropropane has a molecular weight of 283.32 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one;2,2-difluoropropane is sourced from PubChem (CID 142268328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).