3,3,6-trimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C12H21NO2 — CID 20621404

IUPAC3,3,6-trimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)C1C(C)C(=O)N2C1COC2(C)C
InChIInChI=1S/C12H21NO2/c1-7(2)10-8(3)11(14)13-9(10)6-15-12(13,4)5/h7-10H,6H2,1-5H3
InChIKeyMABQPWPWAOQIGK-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.87
Rot. Bonds1

About 3,3,6-trimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

3,3,6-trimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 20621404) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3,3,6-trimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name3,3,6-trimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID20621404
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3,3,6-trimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)C1C(C)C(=O)N2C1COC2(C)C
InChIInChI=1S/C12H21NO2/c1-7(2)10-8(3)11(14)13-9(10)6-15-12(13,4)5/h7-10H,6H2,1-5H3
InChIKeyMABQPWPWAOQIGK-UHFFFAOYSA-N
XLogP1.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,6-trimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of 3,3,6-trimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 20621404) is 3,3,6-trimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for 3,3,6-trimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for 3,3,6-trimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC(C)C1C(C)C(=O)N2C1COC2(C)C.
What is the InChIKey of 3,3,6-trimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is MABQPWPWAOQIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-7(2)10-8(3)11(14)13-9(10)6-15-12(13,4)5/h7-10H,6H2,1-5H3.
What are the key properties of 3,3,6-trimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
3,3,6-trimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 211.30 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 20621404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).