3-[(4-tert-butylphenyl)methyl]piperidin-4-one

C16H23NO — CID 82294879

IUPAC3-[(4-tert-butylphenyl)methyl]piperidin-4-one
SMILESCC(C)(C)c1ccc(CC2CNCCC2=O)cc1
InChIInChI=1S/C16H23NO/c1-16(2,3)14-6-4-12(5-7-14)10-13-11-17-9-8-15(13)18/h4-7,13,17H,8-11H2,1-3H3
InChIKeyPVYBDDHMFWMPMY-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.71
Rot. Bonds2

About 3-[(4-tert-butylphenyl)methyl]piperidin-4-one

3-[(4-tert-butylphenyl)methyl]piperidin-4-one (PubChem CID 82294879) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]piperidin-4-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]piperidin-4-one
PubChem CID82294879
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3-[(4-tert-butylphenyl)methyl]piperidin-4-one
SMILESCC(C)(C)c1ccc(CC2CNCCC2=O)cc1
InChIInChI=1S/C16H23NO/c1-16(2,3)14-6-4-12(5-7-14)10-13-11-17-9-8-15(13)18/h4-7,13,17H,8-11H2,1-3H3
InChIKeyPVYBDDHMFWMPMY-UHFFFAOYSA-N
XLogP2.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]piperidin-4-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]piperidin-4-one (CID 82294879) is 3-[(4-tert-butylphenyl)methyl]piperidin-4-one.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]piperidin-4-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]piperidin-4-one is CC(C)(C)c1ccc(CC2CNCCC2=O)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]piperidin-4-one?
The InChIKey is PVYBDDHMFWMPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-16(2,3)14-6-4-12(5-7-14)10-13-11-17-9-8-15(13)18/h4-7,13,17H,8-11H2,1-3H3.
What are the key properties of 3-[(4-tert-butylphenyl)methyl]piperidin-4-one?
3-[(4-tert-butylphenyl)methyl]piperidin-4-one has a molecular weight of 245.37 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]piperidin-4-one is sourced from PubChem (CID 82294879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).