3,3-dimethyl-1-(propan-2-yloxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole

C12H23NO2 — CID 138660216

IUPAC3,3-dimethyl-1-(propan-2-yloxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
SMILESCC(C)OCC1OC(C)(C)N2CCCC12
InChIInChI=1S/C12H23NO2/c1-9(2)14-8-11-10-6-5-7-13(10)12(3,4)15-11/h9-11H,5-8H2,1-4H3
InChIKeyHZSNYLKBCHEKQP-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.01
Rot. Bonds3

About 3,3-dimethyl-1-(propan-2-yloxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole

3,3-dimethyl-1-(propan-2-yloxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole (PubChem CID 138660216) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3,3-dimethyl-1-(propan-2-yloxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole.

Molecular Properties

Compound Name3,3-dimethyl-1-(propan-2-yloxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
PubChem CID138660216
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3,3-dimethyl-1-(propan-2-yloxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
SMILESCC(C)OCC1OC(C)(C)N2CCCC12
InChIInChI=1S/C12H23NO2/c1-9(2)14-8-11-10-6-5-7-13(10)12(3,4)15-11/h9-11H,5-8H2,1-4H3
InChIKeyHZSNYLKBCHEKQP-UHFFFAOYSA-N
XLogP2.01
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(propan-2-yloxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The IUPAC name of 3,3-dimethyl-1-(propan-2-yloxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole (CID 138660216) is 3,3-dimethyl-1-(propan-2-yloxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole.
What is the SMILES notation for 3,3-dimethyl-1-(propan-2-yloxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The canonical SMILES for 3,3-dimethyl-1-(propan-2-yloxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole is CC(C)OCC1OC(C)(C)N2CCCC12.
What is the InChIKey of 3,3-dimethyl-1-(propan-2-yloxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
The InChIKey is HZSNYLKBCHEKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(2)14-8-11-10-6-5-7-13(10)12(3,4)15-11/h9-11H,5-8H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(propan-2-yloxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole?
3,3-dimethyl-1-(propan-2-yloxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole has a molecular weight of 213.32 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(propan-2-yloxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole is sourced from PubChem (CID 138660216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).