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

C13H15NO3 — CID 12041657

IUPAC(3R,6S,7S,7aR)-7-hydroxy-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@@H]1C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1O
InChIInChI=1S/C13H15NO3/c1-8-11(15)10-7-17-13(14(10)12(8)16)9-5-3-2-4-6-9/h2-6,8,10-11,13,15H,7H2,1H3/t8-,10+,11-,13+/m0/s1
InChIKeyKMFVVYIVWOVILU-UIMWLRQOSA-N
MW233.27 g/mol
LogP0.92
Rot. Bonds1

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

(3R,6S,7S,7aR)-7-hydroxy-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 12041657) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (3R,6S,7S,7aR)-7-hydroxy-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,7S,7aR)-7-hydroxy-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID12041657
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(3R,6S,7S,7aR)-7-hydroxy-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@@H]1C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1O
InChIInChI=1S/C13H15NO3/c1-8-11(15)10-7-17-13(14(10)12(8)16)9-5-3-2-4-6-9/h2-6,8,10-11,13,15H,7H2,1H3/t8-,10+,11-,13+/m0/s1
InChIKeyKMFVVYIVWOVILU-UIMWLRQOSA-N
XLogP0.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,6S,7S,7aR)-7-hydroxy-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one with MolForge

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Related Compounds

Pyrrolo(2,1-b)oxazol-5-one, 2,3,5,6,7,7a-hexahydro-7a-phenyl-
CID 201901
(3R,7aS)-3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(1H)-one
CID 395160
tert-butyl (4R)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 122223738
tert-butyl (4S)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135062076
3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 500387
(3S,7AR)-3-phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 1519395
(7Ar)-3-phenyltetrahydropyrrolo[1,2-c][1,3]oxazol-5(3h)-one
CID 13573804
6-Methyl-3-phenyltetrahydropyrrolo[1,2-c]oxazol-5-one
CID 14820581
(3R,6R,7aS)-6-hydroxy-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 15424204
3-[(S)-hydroxy(phenyl)methyl]-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 359368
(3S)-3-methyl-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 359369
ethyl (3R,7aS)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 395158

Frequently Asked Questions

What is the IUPAC name of (3R,6S,7S,7aR)-7-hydroxy-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,7S,7aR)-7-hydroxy-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 12041657) is (3R,6S,7S,7aR)-7-hydroxy-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,7S,7aR)-7-hydroxy-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,7S,7aR)-7-hydroxy-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is C[C@@H]1C(=O)N2[C@@H](c3ccccc3)OC[C@@H]2[C@H]1O.
What is the InChIKey of (3R,6S,7S,7aR)-7-hydroxy-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is KMFVVYIVWOVILU-UIMWLRQOSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8-11(15)10-7-17-13(14(10)12(8)16)9-5-3-2-4-6-9/h2-6,8,10-11,13,15H,7H2,1H3/t8-,10+,11-,13+/m0/s1.
What are the key properties of (3R,6S,7S,7aR)-7-hydroxy-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,6S,7S,7aR)-7-hydroxy-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 233.27 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7S,7aR)-7-hydroxy-6-methyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 12041657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).