(3S,7S,7aS)-7-ethyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one

C13H15NO3 — CID 101051123

IUPAC(3S,7S,7aS)-7-ethyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one
SMILESCC[C@@H]1OC(=O)N2[C@@H](c3ccccc3)CO[C@@H]12
InChIInChI=1S/C13H15NO3/c1-2-11-12-14(13(15)17-11)10(8-16-12)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3/t10-,11+,12+/m1/s1
InChIKeyVJGDZIYGYGOVEQ-WOPDTQHZSA-N
MW233.27 g/mol
LogP2.31
Rot. Bonds2

About (3S,7S,7aS)-7-ethyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one

(3S,7S,7aS)-7-ethyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one (PubChem CID 101051123) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (3S,7S,7aS)-7-ethyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7S,7aS)-7-ethyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one
PubChem CID101051123
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(3S,7S,7aS)-7-ethyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one
SMILESCC[C@@H]1OC(=O)N2[C@@H](c3ccccc3)CO[C@@H]12
InChIInChI=1S/C13H15NO3/c1-2-11-12-14(13(15)17-11)10(8-16-12)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3/t10-,11+,12+/m1/s1
InChIKeyVJGDZIYGYGOVEQ-WOPDTQHZSA-N
XLogP2.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,7aS)-7-ethyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one?
The IUPAC name of (3S,7S,7aS)-7-ethyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one (CID 101051123) is (3S,7S,7aS)-7-ethyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7S,7aS)-7-ethyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3S,7S,7aS)-7-ethyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one is CC[C@@H]1OC(=O)N2[C@@H](c3ccccc3)CO[C@@H]12.
What is the InChIKey of (3S,7S,7aS)-7-ethyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one?
The InChIKey is VJGDZIYGYGOVEQ-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-11-12-14(13(15)17-11)10(8-16-12)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3/t10-,11+,12+/m1/s1.
What are the key properties of (3S,7S,7aS)-7-ethyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one?
(3S,7S,7aS)-7-ethyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one has a molecular weight of 233.27 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,7aS)-7-ethyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 101051123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).