3-(2-tert-butylpyrrolidin-1-yl)cyclohex-2-en-1-one

C14H23NO — CID 67953152

IUPAC3-(2-tert-butylpyrrolidin-1-yl)cyclohex-2-en-1-one
SMILESCC(C)(C)C1CCCN1C1=CC(=O)CCC1
InChIInChI=1S/C14H23NO/c1-14(2,3)13-8-5-9-15(13)11-6-4-7-12(16)10-11/h10,13H,4-9H2,1-3H3
InChIKeyBJOFRDLLJRRVRW-UHFFFAOYSA-N
MW221.34 g/mol
LogP3.13
Rot. Bonds1

About 3-(2-tert-butylpyrrolidin-1-yl)cyclohex-2-en-1-one

3-(2-tert-butylpyrrolidin-1-yl)cyclohex-2-en-1-one (PubChem CID 67953152) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 3-(2-tert-butylpyrrolidin-1-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2-tert-butylpyrrolidin-1-yl)cyclohex-2-en-1-one
PubChem CID67953152
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name3-(2-tert-butylpyrrolidin-1-yl)cyclohex-2-en-1-one
SMILESCC(C)(C)C1CCCN1C1=CC(=O)CCC1
InChIInChI=1S/C14H23NO/c1-14(2,3)13-8-5-9-15(13)11-6-4-7-12(16)10-11/h10,13H,4-9H2,1-3H3
InChIKeyBJOFRDLLJRRVRW-UHFFFAOYSA-N
XLogP3.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.13
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)cyclohex-2-en-1-one?
The IUPAC name of 3-(2-tert-butylpyrrolidin-1-yl)cyclohex-2-en-1-one (CID 67953152) is 3-(2-tert-butylpyrrolidin-1-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(2-tert-butylpyrrolidin-1-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(2-tert-butylpyrrolidin-1-yl)cyclohex-2-en-1-one is CC(C)(C)C1CCCN1C1=CC(=O)CCC1.
What is the InChIKey of 3-(2-tert-butylpyrrolidin-1-yl)cyclohex-2-en-1-one?
The InChIKey is BJOFRDLLJRRVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-14(2,3)13-8-5-9-15(13)11-6-4-7-12(16)10-11/h10,13H,4-9H2,1-3H3.
What are the key properties of 3-(2-tert-butylpyrrolidin-1-yl)cyclohex-2-en-1-one?
3-(2-tert-butylpyrrolidin-1-yl)cyclohex-2-en-1-one has a molecular weight of 221.34 g/mol, XLogP of 3.13, 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)cyclohex-2-en-1-one is sourced from PubChem (CID 67953152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).