(1-methylpiperidin-4-yl) 3-chlorobenzoate

C13H16ClNO2 — CID 2193498

IUPAC(1-methylpiperidin-4-yl) 3-chlorobenzoate
SMILESCN1CCC(OC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H16ClNO2/c1-15-7-5-12(6-8-15)17-13(16)10-3-2-4-11(14)9-10/h2-4,9,12H,5-8H2,1H3
InChIKeyDEBKOGNIISILTK-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.59
Rot. Bonds2

About (1-methylpiperidin-4-yl) 3-chlorobenzoate

(1-methylpiperidin-4-yl) 3-chlorobenzoate (PubChem CID 2193498) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 3-chlorobenzoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 3-chlorobenzoate
PubChem CID2193498
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(1-methylpiperidin-4-yl) 3-chlorobenzoate
SMILESCN1CCC(OC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H16ClNO2/c1-15-7-5-12(6-8-15)17-13(16)10-3-2-4-11(14)9-10/h2-4,9,12H,5-8H2,1H3
InChIKeyDEBKOGNIISILTK-UHFFFAOYSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 3-chlorobenzoate?
The IUPAC name of (1-methylpiperidin-4-yl) 3-chlorobenzoate (CID 2193498) is (1-methylpiperidin-4-yl) 3-chlorobenzoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 3-chlorobenzoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 3-chlorobenzoate is CN1CCC(OC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 3-chlorobenzoate?
The InChIKey is DEBKOGNIISILTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-15-7-5-12(6-8-15)17-13(16)10-3-2-4-11(14)9-10/h2-4,9,12H,5-8H2,1H3.
What are the key properties of (1-methylpiperidin-4-yl) 3-chlorobenzoate?
(1-methylpiperidin-4-yl) 3-chlorobenzoate has a molecular weight of 253.73 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 3-chlorobenzoate is sourced from PubChem (CID 2193498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).