(3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one

C19H17NO2 — CID 11022657

IUPAC(3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESC[C@@]12C=C(c3ccccc3)C(=O)N1[C@@H](c1ccccc1)CO2
InChIInChI=1S/C19H17NO2/c1-19-12-16(14-8-4-2-5-9-14)18(21)20(19)17(13-22-19)15-10-6-3-7-11-15/h2-12,17H,13H2,1H3/t17-,19-/m1/s1
InChIKeyWMVMZYNDYWKIJM-IEBWSBKVSA-N
MW291.35 g/mol
LogP3.40
Rot. Bonds2

About (3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one

(3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 11022657) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID11022657
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name(3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESC[C@@]12C=C(c3ccccc3)C(=O)N1[C@@H](c1ccccc1)CO2
InChIInChI=1S/C19H17NO2/c1-19-12-16(14-8-4-2-5-9-14)18(21)20(19)17(13-22-19)15-10-6-3-7-11-15/h2-12,17H,13H2,1H3/t17-,19-/m1/s1
InChIKeyWMVMZYNDYWKIJM-IEBWSBKVSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,5R)-2-methyl-5-phenyl-3-oxa-6-azatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),8,10,12,14,16-hexaen-7-one
CID 11439257
(3S,8aR)-8a-methyl-3-phenyl-3,8-dihydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10966283
(3R,9aS)-9a-methyl-3-phenyl-2,3,6,7,8,9-hexahydro-[1,3]oxazolo[3,2-a]azepin-5-one
CID 10729053
3,9b-diphenyl-2,3-dihydro-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 54857270
(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3-carbaldehyde
CID 71352528
(3R,8R,8aS)-6,6,8-triethyl-8a-methyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11522556
(3S,7S,8aR)-7-benzyl-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11782220
(2R,3R,3'S,7'aR)-7'a-methyl-2,3'-diphenylspiro[1,2-dihydroindole-3,6'-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole]-5'-one
CID 102430692
(1'S,2'R,5'S,8'R)-1'-methyl-8'-phenylspiro[1,3-dithiolane-2,4'-10-oxa-7-azatricyclo[5.3.0.02,5]decane]-6'-one
CID 98550157
1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl](113C)ethylidenechromium
CID 11133153
(3S,8aR)-3-phenyl-8a-propyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10777688
(3S,10bR)-8,9-dimethoxy-10b-methyl-3-phenyl-3,6-dihydro-2H-[1,3]oxazolo[2,3-a]isoquinolin-5-one
CID 10545042

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 11022657) is (3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one is C[C@@]12C=C(c3ccccc3)C(=O)N1[C@@H](c1ccccc1)CO2.
What is the InChIKey of (3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is WMVMZYNDYWKIJM-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H17NO2/c1-19-12-16(14-8-4-2-5-9-14)18(21)20(19)17(13-22-19)15-10-6-3-7-11-15/h2-12,17H,13H2,1H3/t17-,19-/m1/s1.
What are the key properties of (3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 291.35 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 11022657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).