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

C16H25NO3 — CID 597063

IUPAC3-tert-butyl-7a-(3-oxocyclohexyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)C1OC(=O)C2(C3CCCC(=O)C3)CCCN12
InChIInChI=1S/C16H25NO3/c1-15(2,3)13-17-9-5-8-16(17,14(19)20-13)11-6-4-7-12(18)10-11/h11,13H,4-10H2,1-3H3
InChIKeyGABFQLKSNLBYLD-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.51
Rot. Bonds1

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

3-tert-butyl-7a-(3-oxocyclohexyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 597063) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-tert-butyl-7a-(3-oxocyclohexyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name3-tert-butyl-7a-(3-oxocyclohexyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID597063
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-tert-butyl-7a-(3-oxocyclohexyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)C1OC(=O)C2(C3CCCC(=O)C3)CCCN12
InChIInChI=1S/C16H25NO3/c1-15(2,3)13-17-9-5-8-16(17,14(19)20-13)11-6-4-7-12(18)10-11/h11,13H,4-10H2,1-3H3
InChIKeyGABFQLKSNLBYLD-UHFFFAOYSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-tert-butyl-7a-(3-oxocyclohexyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one with MolForge

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Related Compounds

methyl (3R,7aR)-6-butyl-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 123356302
ethyl 5-oxo-1-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 10988802
ethyl (5aS,8aR,8bR)-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate
CID 11746661
ethyl (1R,8R)-5-oxo-1-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 15359367
ethyl (1R,8S)-5-oxo-1-(2-oxopropyl)-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 21604394
ethyl (5aS,8R,8aR,8bR)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate
CID 102505211
ethyl (5aR,8S,8aS,8bS)-8-methyl-6-oxo-1,2,3,5,5a,7,8,8a-octahydrocyclopenta[a]pyrrolizine-8b-carboxylate
CID 102505212

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7a-(3-oxocyclohexyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of 3-tert-butyl-7a-(3-oxocyclohexyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (CID 597063) is 3-tert-butyl-7a-(3-oxocyclohexyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for 3-tert-butyl-7a-(3-oxocyclohexyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for 3-tert-butyl-7a-(3-oxocyclohexyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is CC(C)(C)C1OC(=O)C2(C3CCCC(=O)C3)CCCN12.
What is the InChIKey of 3-tert-butyl-7a-(3-oxocyclohexyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is GABFQLKSNLBYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-15(2,3)13-17-9-5-8-16(17,14(19)20-13)11-6-4-7-12(18)10-11/h11,13H,4-10H2,1-3H3.
What are the key properties of 3-tert-butyl-7a-(3-oxocyclohexyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
3-tert-butyl-7a-(3-oxocyclohexyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 279.38 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7a-(3-oxocyclohexyl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 597063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).