[(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate

C17H24ClNO2 — CID 174613743

IUPAC[(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(c1ccc(Cl)cc1)C1CCNCC1
InChIInChI=1S/C17H24ClNO2/c1-17(2,3)16(20)21-15(13-8-10-19-11-9-13)12-4-6-14(18)7-5-12/h4-7,13,15,19H,8-11H2,1-3H3
InChIKeyOVSCQVWQCYAWED-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.97
Rot. Bonds3

About [(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate

[(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate (PubChem CID 174613743) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is [(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate
PubChem CID174613743
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name[(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC(c1ccc(Cl)cc1)C1CCNCC1
InChIInChI=1S/C17H24ClNO2/c1-17(2,3)16(20)21-15(13-8-10-19-11-9-13)12-4-6-14(18)7-5-12/h4-7,13,15,19H,8-11H2,1-3H3
InChIKeyOVSCQVWQCYAWED-UHFFFAOYSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate (CID 174613743) is [(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC(c1ccc(Cl)cc1)C1CCNCC1.
What is the InChIKey of [(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate?
The InChIKey is OVSCQVWQCYAWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-17(2,3)16(20)21-15(13-8-10-19-11-9-13)12-4-6-14(18)7-5-12/h4-7,13,15,19H,8-11H2,1-3H3.
What are the key properties of [(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate?
[(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate has a molecular weight of 309.84 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174613743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).