3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

C11H19NO2 — CID 574448

IUPAC3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)C1OC(=O)C2(C)CCCN12
InChIInChI=1S/C11H19NO2/c1-10(2,3)8-12-7-5-6-11(12,4)9(13)14-8/h8H,5-7H2,1-4H3
InChIKeyVQVJNVDGTWMQEX-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.77
Rot. Bonds

About 3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 574448) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID574448
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)C1OC(=O)C2(C)CCCN12
InChIInChI=1S/C11H19NO2/c1-10(2,3)8-12-7-5-6-11(12,4)9(13)14-8/h8H,5-7H2,1-4H3
InChIKeyVQVJNVDGTWMQEX-UHFFFAOYSA-N
XLogP1.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl hexahydro-1H-pyrrolizine-7a-carboxylate
CID 394149
(3S,7aR)-3-tert-Butyl-1,6,7,7a-tetrahydro-5-oxopyrrolo[1,2-c]oxazole-7a-carboxylic Acid Methyl Ester
CID 11053798
3-(tert-Butyl)tetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-1-one
CID 12860590
(3S,7aR)-3-(tert-butyl)tetrahydro-1H,3H-pyrrolo[1,2-c]oxazol-1-one
CID 10866985
(3R,7AS)-3-(Tert-butyl)tetrahydropyrrolo[1,2-C]oxazol-1(3H)-one
CID 11052295
(3R,7aS)-Tetrahydro-7a-methyl-3-(trichloromethyl)-1H,3H-pyrrolo(1,2-c)oxazol-1-one
CID 59428108
Methyl 2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 146026783
methyl (2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 154809687
Methyl (2R)-2-fluorotetrahydro-1H-pyrrolizine-7a(5H)-carboxylate
CID 155629976
methyl (2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 155904700
methyl (2S,7aR)-2-fluorotetrahydro-1H-pyrrolizine-7a(5H)-carboxylate
CID 165124290
Methyl (2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 166638381

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of 3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (CID 574448) is 3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for 3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for 3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is CC(C)(C)C1OC(=O)C2(C)CCCN12.
What is the InChIKey of 3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is VQVJNVDGTWMQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-10(2,3)8-12-7-5-6-11(12,4)9(13)14-8/h8H,5-7H2,1-4H3.
What are the key properties of 3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 197.28 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7a-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 574448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).