methyl 3-piperidin-3-ylbenzoate

C13H17NO2 — CID 12937924

IUPACmethyl 3-piperidin-3-ylbenzoate
SMILESCOC(=O)c1cccc(C2CCCNC2)c1
InChIInChI=1S/C13H17NO2/c1-16-13(15)11-5-2-4-10(8-11)12-6-3-7-14-9-12/h2,4-5,8,12,14H,3,6-7,9H2,1H3
InChIKeyOCJMUKWEGRGIEC-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.94
Rot. Bonds2

About methyl 3-piperidin-3-ylbenzoate

methyl 3-piperidin-3-ylbenzoate (PubChem CID 12937924) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl 3-piperidin-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-piperidin-3-ylbenzoate
PubChem CID12937924
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl 3-piperidin-3-ylbenzoate
SMILESCOC(=O)c1cccc(C2CCCNC2)c1
InChIInChI=1S/C13H17NO2/c1-16-13(15)11-5-2-4-10(8-11)12-6-3-7-14-9-12/h2,4-5,8,12,14H,3,6-7,9H2,1H3
InChIKeyOCJMUKWEGRGIEC-UHFFFAOYSA-N
XLogP1.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-piperidin-3-ylbenzoate?
The IUPAC name of methyl 3-piperidin-3-ylbenzoate (CID 12937924) is methyl 3-piperidin-3-ylbenzoate.
What is the SMILES notation for methyl 3-piperidin-3-ylbenzoate?
The canonical SMILES for methyl 3-piperidin-3-ylbenzoate is COC(=O)c1cccc(C2CCCNC2)c1.
What is the InChIKey of methyl 3-piperidin-3-ylbenzoate?
The InChIKey is OCJMUKWEGRGIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-16-13(15)11-5-2-4-10(8-11)12-6-3-7-14-9-12/h2,4-5,8,12,14H,3,6-7,9H2,1H3.
What are the key properties of methyl 3-piperidin-3-ylbenzoate?
methyl 3-piperidin-3-ylbenzoate has a molecular weight of 219.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-piperidin-3-ylbenzoate is sourced from PubChem (CID 12937924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).