3-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-4,5-dihydro-1,2-oxazole

C13H21NO — CID 141338432

IUPAC3-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-4,5-dihydro-1,2-oxazole
SMILESCC1CCC2CC1(C1=NOCC1)C2(C)C
InChIInChI=1S/C13H21NO/c1-9-4-5-10-8-13(9,12(10,2)3)11-6-7-15-14-11/h9-10H,4-8H2,1-3H3
InChIKeyLLKBIPCBLBJJJJ-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.23
Rot. Bonds1

About 3-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-4,5-dihydro-1,2-oxazole

3-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-4,5-dihydro-1,2-oxazole (PubChem CID 141338432) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-4,5-dihydro-1,2-oxazole
PubChem CID141338432
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name3-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-4,5-dihydro-1,2-oxazole
SMILESCC1CCC2CC1(C1=NOCC1)C2(C)C
InChIInChI=1S/C13H21NO/c1-9-4-5-10-8-13(9,12(10,2)3)11-6-7-15-14-11/h9-10H,4-8H2,1-3H3
InChIKeyLLKBIPCBLBJJJJ-UHFFFAOYSA-N
XLogP3.23
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-4,5-dihydro-1,2-oxazole (CID 141338432) is 3-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-4,5-dihydro-1,2-oxazole is CC1CCC2CC1(C1=NOCC1)C2(C)C.
What is the InChIKey of 3-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is LLKBIPCBLBJJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-9-4-5-10-8-13(9,12(10,2)3)11-6-7-15-14-11/h9-10H,4-8H2,1-3H3.
What are the key properties of 3-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-4,5-dihydro-1,2-oxazole?
3-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 207.32 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6,6-trimethyl-1-bicyclo[3.1.1]heptanyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 141338432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).