(3S,7aR)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

C12H13NO2 — CID 7157229

IUPAC(3S,7aR)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CC[C@H]2OC[C@H](c3ccccc3)N12
InChIInChI=1S/C12H13NO2/c14-11-6-7-12-13(11)10(8-15-12)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2/t10-,12-/m1/s1
InChIKeyCQPBRZXBXFZYBD-ZYHUDNBSSA-N
MW203.24 g/mol
LogP1.71
Rot. Bonds1

About (3S,7aR)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

(3S,7aR)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 7157229) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3S,7aR)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7aR)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID7157229
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(3S,7aR)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESO=C1CC[C@H]2OC[C@H](c3ccccc3)N12
InChIInChI=1S/C12H13NO2/c14-11-6-7-12-13(11)10(8-15-12)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2/t10-,12-/m1/s1
InChIKeyCQPBRZXBXFZYBD-ZYHUDNBSSA-N
XLogP1.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,7aR)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (CID 7157229) is (3S,7aR)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7aR)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,7aR)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is O=C1CC[C@H]2OC[C@H](c3ccccc3)N12.
What is the InChIKey of (3S,7aR)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is CQPBRZXBXFZYBD-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H13NO2/c14-11-6-7-12-13(11)10(8-15-12)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2/t10-,12-/m1/s1.
What are the key properties of (3S,7aR)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,7aR)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 203.24 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 7157229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).