2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate

C16H22ClNO2 — CID 155075997

IUPAC2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate
SMILESCc1c(Cl)cccc1C(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C16H22ClNO2/c1-11-13(5-4-6-14(11)17)15(19)20-16(2,3)12-7-9-18-10-8-12/h4-6,12,18H,7-10H2,1-3H3
InChIKeyWIYRQQJNQOYPHL-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.58
Rot. Bonds3

About 2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate

2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate (PubChem CID 155075997) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate
PubChem CID155075997
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate
SMILESCc1c(Cl)cccc1C(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C16H22ClNO2/c1-11-13(5-4-6-14(11)17)15(19)20-16(2,3)12-7-9-18-10-8-12/h4-6,12,18H,7-10H2,1-3H3
InChIKeyWIYRQQJNQOYPHL-UHFFFAOYSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate (CID 155075997) is 2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate is Cc1c(Cl)cccc1C(=O)OC(C)(C)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate?
The InChIKey is WIYRQQJNQOYPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11-13(5-4-6-14(11)17)15(19)20-16(2,3)12-7-9-18-10-8-12/h4-6,12,18H,7-10H2,1-3H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate?
2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate has a molecular weight of 295.81 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl 3-chloro-2-methylbenzoate is sourced from PubChem (CID 155075997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).