6,7-dimethyl-7a-(3-methylbutan-2-yl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C19H27NO2 — CID 20716505

IUPAC6,7-dimethyl-7a-(3-methylbutan-2-yl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)C(C)C12COC(c3ccccc3)N1C(=O)C(C)C2C
InChIInChI=1S/C19H27NO2/c1-12(2)14(4)19-11-22-18(16-9-7-6-8-10-16)20(19)17(21)13(3)15(19)5/h6-10,12-15,18H,11H2,1-5H3
InChIKeyLZFGAGMRQWUVHM-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.86
Rot. Bonds3

About 6,7-dimethyl-7a-(3-methylbutan-2-yl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

6,7-dimethyl-7a-(3-methylbutan-2-yl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 20716505) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 6,7-dimethyl-7a-(3-methylbutan-2-yl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name6,7-dimethyl-7a-(3-methylbutan-2-yl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID20716505
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name6,7-dimethyl-7a-(3-methylbutan-2-yl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)C(C)C12COC(c3ccccc3)N1C(=O)C(C)C2C
InChIInChI=1S/C19H27NO2/c1-12(2)14(4)19-11-22-18(16-9-7-6-8-10-16)20(19)17(21)13(3)15(19)5/h6-10,12-15,18H,11H2,1-5H3
InChIKeyLZFGAGMRQWUVHM-UHFFFAOYSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(7aR)-6,7-dimethyl-7a-(oxomethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one;rutherfordium
CID 59869963
(7aS)-7a-(aminomethyl)-6,7-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59869968
7-ethyl-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 20645030
(3R,7aS)-7a-[(1R)-1-hydroxy-2-methylpropyl]-6-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 10989821
(3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59914179
(2R)-2-methyl-5-phenyl-4-oxa-6-azatricyclo[6.5.0.02,6]tridecan-7-one
CID 54242371
ethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 69408578
(3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile
CID 11425070
(3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 11218500
(3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 101021937
(3R,7aR)-3-phenyl-7a-prop-2-enyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 15427486
7-chloro-12,12-dimethyl-18-phenyl-17-oxa-19-azahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraene-20,22-dione
CID 159747968

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-7a-(3-methylbutan-2-yl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of 6,7-dimethyl-7a-(3-methylbutan-2-yl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 20716505) is 6,7-dimethyl-7a-(3-methylbutan-2-yl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for 6,7-dimethyl-7a-(3-methylbutan-2-yl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for 6,7-dimethyl-7a-(3-methylbutan-2-yl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC(C)C(C)C12COC(c3ccccc3)N1C(=O)C(C)C2C.
What is the InChIKey of 6,7-dimethyl-7a-(3-methylbutan-2-yl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is LZFGAGMRQWUVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-12(2)14(4)19-11-22-18(16-9-7-6-8-10-16)20(19)17(21)13(3)15(19)5/h6-10,12-15,18H,11H2,1-5H3.
What are the key properties of 6,7-dimethyl-7a-(3-methylbutan-2-yl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
6,7-dimethyl-7a-(3-methylbutan-2-yl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 301.43 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-7a-(3-methylbutan-2-yl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 20716505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).