3-(2-tert-butylpyrrolidin-1-yl)-5,5-dimethylcyclohex-2-en-1-one

C16H27NO — CID 67953153

IUPAC3-(2-tert-butylpyrrolidin-1-yl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(N2CCCC2C(C)(C)C)C1
InChIInChI=1S/C16H27NO/c1-15(2,3)14-7-6-8-17(14)12-9-13(18)11-16(4,5)10-12/h9,14H,6-8,10-11H2,1-5H3
InChIKeyJCRJDCJHLBNFIT-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.77
Rot. Bonds1

About 3-(2-tert-butylpyrrolidin-1-yl)-5,5-dimethylcyclohex-2-en-1-one

3-(2-tert-butylpyrrolidin-1-yl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 67953153) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 3-(2-tert-butylpyrrolidin-1-yl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2-tert-butylpyrrolidin-1-yl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID67953153
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name3-(2-tert-butylpyrrolidin-1-yl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(N2CCCC2C(C)(C)C)C1
InChIInChI=1S/C16H27NO/c1-15(2,3)14-7-6-8-17(14)12-9-13(18)11-16(4,5)10-12/h9,14H,6-8,10-11H2,1-5H3
InChIKeyJCRJDCJHLBNFIT-UHFFFAOYSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylpyrrolidin-1-yl)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(2-tert-butylpyrrolidin-1-yl)-5,5-dimethylcyclohex-2-en-1-one (CID 67953153) is 3-(2-tert-butylpyrrolidin-1-yl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(2-tert-butylpyrrolidin-1-yl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(2-tert-butylpyrrolidin-1-yl)-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(N2CCCC2C(C)(C)C)C1.
What is the InChIKey of 3-(2-tert-butylpyrrolidin-1-yl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is JCRJDCJHLBNFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-15(2,3)14-7-6-8-17(14)12-9-13(18)11-16(4,5)10-12/h9,14H,6-8,10-11H2,1-5H3.
What are the key properties of 3-(2-tert-butylpyrrolidin-1-yl)-5,5-dimethylcyclohex-2-en-1-one?
3-(2-tert-butylpyrrolidin-1-yl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 249.40 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylpyrrolidin-1-yl)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 67953153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).