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

C13H15NO2 — CID 14820582

IUPAC(3R,6S,7aS)-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@H]1C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C13H15NO2/c1-9-7-11-8-16-13(14(11)12(9)15)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3/t9-,11-,13+/m0/s1
InChIKeyASWGWUAIRIPSBF-XHVZSJERSA-N
MW217.27 g/mol
LogP1.95
Rot. Bonds1

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

(3R,6S,7aS)-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 14820582) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (3R,6S,7aS)-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,6S,7aS)-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID14820582
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(3R,6S,7aS)-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@H]1C[C@H]2CO[C@H](c3ccccc3)N2C1=O
InChIInChI=1S/C13H15NO2/c1-9-7-11-8-16-13(14(11)12(9)15)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3/t9-,11-,13+/m0/s1
InChIKeyASWGWUAIRIPSBF-XHVZSJERSA-N
XLogP1.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,7aS)-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,6S,7aS)-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 14820582) is (3R,6S,7aS)-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,6S,7aS)-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,6S,7aS)-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is C[C@H]1C[C@H]2CO[C@H](c3ccccc3)N2C1=O.
What is the InChIKey of (3R,6S,7aS)-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is ASWGWUAIRIPSBF-XHVZSJERSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9-7-11-8-16-13(14(11)12(9)15)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3/t9-,11-,13+/m0/s1.
What are the key properties of (3R,6S,7aS)-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,6S,7aS)-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 217.27 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7aS)-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 14820582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).