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

C12H13NO3 — CID 58975324

IUPAC(3S,7S,7aS)-7-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1C[C@H](O)[C@@H]2CO[C@@H](c3ccccc3)N12
InChIInChI=1S/C12H13NO3/c14-10-6-11(15)13-9(10)7-16-12(13)8-4-2-1-3-5-8/h1-5,9-10,12,14H,6-7H2/t9-,10-,12-/m0/s1
InChIKeyANVHFUZPEONRSH-NHCYSSNCSA-N
MW219.24 g/mol
LogP0.68
Rot. Bonds1

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

(3S,7S,7aS)-7-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 58975324) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (3S,7S,7aS)-7-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7S,7aS)-7-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID58975324
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(3S,7S,7aS)-7-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1C[C@H](O)[C@@H]2CO[C@@H](c3ccccc3)N12
InChIInChI=1S/C12H13NO3/c14-10-6-11(15)13-9(10)7-16-12(13)8-4-2-1-3-5-8/h1-5,9-10,12,14H,6-7H2/t9-,10-,12-/m0/s1
InChIKeyANVHFUZPEONRSH-NHCYSSNCSA-N
XLogP0.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,7aS)-7-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3S,7S,7aS)-7-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 58975324) is (3S,7S,7aS)-7-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7S,7aS)-7-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3S,7S,7aS)-7-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is O=C1C[C@H](O)[C@@H]2CO[C@@H](c3ccccc3)N12.
What is the InChIKey of (3S,7S,7aS)-7-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is ANVHFUZPEONRSH-NHCYSSNCSA-N. The full InChI is InChI=1S/C12H13NO3/c14-10-6-11(15)13-9(10)7-16-12(13)8-4-2-1-3-5-8/h1-5,9-10,12,14H,6-7H2/t9-,10-,12-/m0/s1.
What are the key properties of (3S,7S,7aS)-7-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3S,7S,7aS)-7-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 219.24 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,7aS)-7-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 58975324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).