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

C12H19NO3 — CID 579924

IUPAC7a-acetyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(=O)C12CCCN1C(C(C)(C)C)OC2=O
InChIInChI=1S/C12H19NO3/c1-8(14)12-6-5-7-13(12)9(11(2,3)4)16-10(12)15/h9H,5-7H2,1-4H3
InChIKeyHLEUSXDJSHMKRT-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.34
Rot. Bonds1

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

7a-acetyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 579924) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 7a-acetyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name7a-acetyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID579924
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name7a-acetyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(=O)C12CCCN1C(C(C)(C)C)OC2=O
InChIInChI=1S/C12H19NO3/c1-8(14)12-6-5-7-13(12)9(11(2,3)4)16-10(12)15/h9H,5-7H2,1-4H3
InChIKeyHLEUSXDJSHMKRT-UHFFFAOYSA-N
XLogP1.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl hexahydro-1H-pyrrolizine-7a-carboxylate
CID 394149
methyl (3R,7aR)-3-tert-butyl-5,7-dioxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 11288295
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
rel-ethyl (2R,7aS)-2-fluorotetrahydro-1H-pyrrolizine-7a(5H)-carboxylate
CID 169184164
Ethyl 2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 172508284
1-Aza-3-oxabicyclo[3.3.0]octan-4-one, 2-t-butyl-5-methyl-
CID 574448
methyl 3,5,6,7-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 102339696
(3R,7aR)-3-tert-butyl-7a-(2-hydroxypropan-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
CID 135028029
(3R,7aR)-3-tert-butyl-7a-propan-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
CID 135028166
Ethyl rel-(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 162342113

Frequently Asked Questions

What is the IUPAC name of 7a-acetyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of 7a-acetyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (CID 579924) is 7a-acetyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for 7a-acetyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for 7a-acetyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is CC(=O)C12CCCN1C(C(C)(C)C)OC2=O.
What is the InChIKey of 7a-acetyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is HLEUSXDJSHMKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-8(14)12-6-5-7-13(12)9(11(2,3)4)16-10(12)15/h9H,5-7H2,1-4H3.
What are the key properties of 7a-acetyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
7a-acetyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 225.29 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-acetyl-3-tert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 579924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).