(3S,7aS)-7a-(hydroxymethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C13H15NO3 — CID 135013647

IUPAC(3S,7aS)-7a-(hydroxymethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1CC[C@]2(CO)CO[C@@H](c3ccccc3)N12
InChIInChI=1S/C13H15NO3/c15-8-13-7-6-11(16)14(13)12(17-9-13)10-4-2-1-3-5-10/h1-5,12,15H,6-9H2/t12-,13-/m0/s1
InChIKeyCTSXREFUDZGMNW-STQMWFEESA-N
MW233.27 g/mol
LogP1.07
Rot. Bonds2

About (3S,7aS)-7a-(hydroxymethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

(3S,7aS)-7a-(hydroxymethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 135013647) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (3S,7aS)-7a-(hydroxymethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7aS)-7a-(hydroxymethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID135013647
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(3S,7aS)-7a-(hydroxymethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESO=C1CC[C@]2(CO)CO[C@@H](c3ccccc3)N12
InChIInChI=1S/C13H15NO3/c15-8-13-7-6-11(16)14(13)12(17-9-13)10-4-2-1-3-5-10/h1-5,12,15H,6-9H2/t12-,13-/m0/s1
InChIKeyCTSXREFUDZGMNW-STQMWFEESA-N
XLogP1.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H,3H,5H-Oxazolo(3,4-c)oxazole-7a(7H)-methanol, 3,5-diphenyl-
CID 96863
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
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
(2R,5S,10S,13R)-2,10-diphenyl-3,11-dioxa-1,9-diazatricyclo[11.3.0.05,9]hexadecane-8,16-dione
CID 13573806
(3S)-3-isopropyl-7a-phenyltetrahydropyrrolo[2,1-b]oxazol-5(6H)-one
CID 16396060

Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-7a-(hydroxymethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3S,7aS)-7a-(hydroxymethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 135013647) is (3S,7aS)-7a-(hydroxymethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7aS)-7a-(hydroxymethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3S,7aS)-7a-(hydroxymethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is O=C1CC[C@]2(CO)CO[C@@H](c3ccccc3)N12.
What is the InChIKey of (3S,7aS)-7a-(hydroxymethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is CTSXREFUDZGMNW-STQMWFEESA-N. The full InChI is InChI=1S/C13H15NO3/c15-8-13-7-6-11(16)14(13)12(17-9-13)10-4-2-1-3-5-10/h1-5,12,15H,6-9H2/t12-,13-/m0/s1.
What are the key properties of (3S,7aS)-7a-(hydroxymethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(3S,7aS)-7a-(hydroxymethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 233.27 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-7a-(hydroxymethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 135013647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).