3-butan-2-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole

C12H21NO — CID 20586401

IUPAC3-butan-2-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
SMILESCCC(C)C1=NOC2C(C)CC(C)C12
InChIInChI=1S/C12H21NO/c1-5-7(2)11-10-8(3)6-9(4)12(10)14-13-11/h7-10,12H,5-6H2,1-4H3
InChIKeyCWMVPGOGQGIFLL-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.08
Rot. Bonds2

About 3-butan-2-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole

3-butan-2-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole (PubChem CID 20586401) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-butan-2-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole.

Molecular Properties

Compound Name3-butan-2-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
PubChem CID20586401
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-butan-2-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
SMILESCCC(C)C1=NOC2C(C)CC(C)C12
InChIInChI=1S/C12H21NO/c1-5-7(2)11-10-8(3)6-9(4)12(10)14-13-11/h7-10,12H,5-6H2,1-4H3
InChIKeyCWMVPGOGQGIFLL-UHFFFAOYSA-N
XLogP3.08
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The IUPAC name of 3-butan-2-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole (CID 20586401) is 3-butan-2-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole.
What is the SMILES notation for 3-butan-2-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The canonical SMILES for 3-butan-2-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole is CCC(C)C1=NOC2C(C)CC(C)C12.
What is the InChIKey of 3-butan-2-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The InChIKey is CWMVPGOGQGIFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-5-7(2)11-10-8(3)6-9(4)12(10)14-13-11/h7-10,12H,5-6H2,1-4H3.
What are the key properties of 3-butan-2-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
3-butan-2-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole has a molecular weight of 195.31 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole is sourced from PubChem (CID 20586401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).