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

C13H15NO2 — CID 10443341

IUPAC(3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESC[C@H]1CC(=O)N2[C@@H](c3ccccc3)CO[C@H]12
InChIInChI=1S/C13H15NO2/c1-9-7-12(15)14-11(8-16-13(9)14)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3/t9-,11+,13+/m0/s1
InChIKeyRZAOUJUYKFKWIN-UFGOTCBOSA-N
MW217.27 g/mol
LogP1.95
Rot. Bonds1

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

(3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 10443341) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID10443341
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESC[C@H]1CC(=O)N2[C@@H](c3ccccc3)CO[C@H]12
InChIInChI=1S/C13H15NO2/c1-9-7-12(15)14-11(8-16-13(9)14)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3/t9-,11+,13+/m0/s1
InChIKeyRZAOUJUYKFKWIN-UFGOTCBOSA-N
XLogP1.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 58592944
(3S,7R,7aR)-7-(1,3-benzodioxol-5-yl)-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 10403907
methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate
CID 101250290
[(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate
CID 101425411
(3R,7S)-4-methyl-3,7-diphenyl-1,4-oxazepan-5-one
CID 142880307
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CID 11694881
(3R,8S,8aR)-8-ethyl-3-phenyl-6,6-bis(prop-2-enyl)-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11587882
(3S,9bR)-3-phenyl-3,9b-dihydro-2H-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 15305241
(3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one
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tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
(2S,4R)-2-methyl-4-phenyl-3-propan-2-yl-1,3-oxazolidine
CID 102061324
(3S,7S,7aS)-7-pent-4-enyl-3-phenyl-2,3,7,7a-tetrahydro-[1,3]oxazolo[3,2-c][1,3]oxazol-5-one
CID 101106079

Frequently Asked Questions

What is the IUPAC name of (3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (CID 10443341) is (3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is C[C@H]1CC(=O)N2[C@@H](c3ccccc3)CO[C@H]12.
What is the InChIKey of (3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is RZAOUJUYKFKWIN-UFGOTCBOSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9-7-12(15)14-11(8-16-13(9)14)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3/t9-,11+,13+/m0/s1.
What are the key properties of (3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 217.27 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 10443341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).