tert-butyl 2-piperidin-4-ylbenzoate

C16H23NO2 — CID 75481688

IUPACtert-butyl 2-piperidin-4-ylbenzoate
SMILESCC(C)(C)OC(=O)c1ccccc1C1CCNCC1
InChIInChI=1S/C16H23NO2/c1-16(2,3)19-15(18)14-7-5-4-6-13(14)12-8-10-17-11-9-12/h4-7,12,17H,8-11H2,1-3H3
InChIKeyMSIVIXJYKQQBCA-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.11
Rot. Bonds2

About tert-butyl 2-piperidin-4-ylbenzoate

tert-butyl 2-piperidin-4-ylbenzoate (PubChem CID 75481688) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl 2-piperidin-4-ylbenzoate.

Molecular Properties

Compound Nametert-butyl 2-piperidin-4-ylbenzoate
PubChem CID75481688
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl 2-piperidin-4-ylbenzoate
SMILESCC(C)(C)OC(=O)c1ccccc1C1CCNCC1
InChIInChI=1S/C16H23NO2/c1-16(2,3)19-15(18)14-7-5-4-6-13(14)12-8-10-17-11-9-12/h4-7,12,17H,8-11H2,1-3H3
InChIKeyMSIVIXJYKQQBCA-UHFFFAOYSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-piperidin-4-ylbenzoate?
The IUPAC name of tert-butyl 2-piperidin-4-ylbenzoate (CID 75481688) is tert-butyl 2-piperidin-4-ylbenzoate.
What is the SMILES notation for tert-butyl 2-piperidin-4-ylbenzoate?
The canonical SMILES for tert-butyl 2-piperidin-4-ylbenzoate is CC(C)(C)OC(=O)c1ccccc1C1CCNCC1.
What is the InChIKey of tert-butyl 2-piperidin-4-ylbenzoate?
The InChIKey is MSIVIXJYKQQBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)19-15(18)14-7-5-4-6-13(14)12-8-10-17-11-9-12/h4-7,12,17H,8-11H2,1-3H3.
What are the key properties of tert-butyl 2-piperidin-4-ylbenzoate?
tert-butyl 2-piperidin-4-ylbenzoate has a molecular weight of 261.37 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-piperidin-4-ylbenzoate is sourced from PubChem (CID 75481688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).