(3S,7aR)-7-methoxy-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one

C14H15NO3 — CID 91197605

IUPAC(3S,7aR)-7-methoxy-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCOC1=CC(=O)N2[C@@H](c3ccccc3)CO[C@]12C
InChIInChI=1S/C14H15NO3/c1-14-12(17-2)8-13(16)15(14)11(9-18-14)10-6-4-3-5-7-10/h3-8,11H,9H2,1-2H3/t11-,14-/m1/s1
InChIKeyJKRCPVNYFMMINB-BXUZGUMPSA-N
MW245.28 g/mol
LogP1.85
Rot. Bonds2

About (3S,7aR)-7-methoxy-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one

(3S,7aR)-7-methoxy-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 91197605) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (3S,7aR)-7-methoxy-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7aR)-7-methoxy-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID91197605
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(3S,7aR)-7-methoxy-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCOC1=CC(=O)N2[C@@H](c3ccccc3)CO[C@]12C
InChIInChI=1S/C14H15NO3/c1-14-12(17-2)8-13(16)15(14)11(9-18-14)10-6-4-3-5-7-10/h3-8,11H,9H2,1-2H3/t11-,14-/m1/s1
InChIKeyJKRCPVNYFMMINB-BXUZGUMPSA-N
XLogP1.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-7-methoxy-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,7aR)-7-methoxy-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 91197605) is (3S,7aR)-7-methoxy-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7aR)-7-methoxy-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,7aR)-7-methoxy-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one is COC1=CC(=O)N2[C@@H](c3ccccc3)CO[C@]12C.
What is the InChIKey of (3S,7aR)-7-methoxy-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is JKRCPVNYFMMINB-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H15NO3/c1-14-12(17-2)8-13(16)15(14)11(9-18-14)10-6-4-3-5-7-10/h3-8,11H,9H2,1-2H3/t11-,14-/m1/s1.
What are the key properties of (3S,7aR)-7-methoxy-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,7aR)-7-methoxy-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 245.28 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-7-methoxy-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 91197605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).