methyl 5-chloro-2-piperidin-4-ylbenzoate

C13H16ClNO2 — CID 59662176

IUPACmethyl 5-chloro-2-piperidin-4-ylbenzoate
SMILESCOC(=O)c1cc(Cl)ccc1C1CCNCC1
InChIInChI=1S/C13H16ClNO2/c1-17-13(16)12-8-10(14)2-3-11(12)9-4-6-15-7-5-9/h2-3,8-9,15H,4-7H2,1H3
InChIKeyRASNBSKXAXMISI-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.59
Rot. Bonds2

About methyl 5-chloro-2-piperidin-4-ylbenzoate

methyl 5-chloro-2-piperidin-4-ylbenzoate (PubChem CID 59662176) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is methyl 5-chloro-2-piperidin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-piperidin-4-ylbenzoate
PubChem CID59662176
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Namemethyl 5-chloro-2-piperidin-4-ylbenzoate
SMILESCOC(=O)c1cc(Cl)ccc1C1CCNCC1
InChIInChI=1S/C13H16ClNO2/c1-17-13(16)12-8-10(14)2-3-11(12)9-4-6-15-7-5-9/h2-3,8-9,15H,4-7H2,1H3
InChIKeyRASNBSKXAXMISI-UHFFFAOYSA-N
XLogP2.59
TPSA38.33 Ų
H-Bond Donors1
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 ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-piperidin-4-ylbenzoate?
The IUPAC name of methyl 5-chloro-2-piperidin-4-ylbenzoate (CID 59662176) is methyl 5-chloro-2-piperidin-4-ylbenzoate.
What is the SMILES notation for methyl 5-chloro-2-piperidin-4-ylbenzoate?
The canonical SMILES for methyl 5-chloro-2-piperidin-4-ylbenzoate is COC(=O)c1cc(Cl)ccc1C1CCNCC1.
What is the InChIKey of methyl 5-chloro-2-piperidin-4-ylbenzoate?
The InChIKey is RASNBSKXAXMISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-17-13(16)12-8-10(14)2-3-11(12)9-4-6-15-7-5-9/h2-3,8-9,15H,4-7H2,1H3.
What are the key properties of methyl 5-chloro-2-piperidin-4-ylbenzoate?
methyl 5-chloro-2-piperidin-4-ylbenzoate has a molecular weight of 253.73 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-piperidin-4-ylbenzoate is sourced from PubChem (CID 59662176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).