methyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate

C15H18N2O2 — CID 117028234

IUPACmethyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCCCC2CC#N)c1
InChIInChI=1S/C15H18N2O2/c1-19-15(18)12-5-4-7-14(11-12)17-10-3-2-6-13(17)8-9-16/h4-5,7,11,13H,2-3,6,8,10H2,1H3
InChIKeyIECUXCKUZLNPCX-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.75
Rot. Bonds3

About methyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate

methyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate (PubChem CID 117028234) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate
PubChem CID117028234
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Namemethyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCCCC2CC#N)c1
InChIInChI=1S/C15H18N2O2/c1-19-15(18)12-5-4-7-14(11-12)17-10-3-2-6-13(17)8-9-16/h4-5,7,11,13H,2-3,6,8,10H2,1H3
InChIKeyIECUXCKUZLNPCX-UHFFFAOYSA-N
XLogP2.75
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate?
The IUPAC name of methyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate (CID 117028234) is methyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate is COC(=O)c1cccc(N2CCCCC2CC#N)c1.
What is the InChIKey of methyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate?
The InChIKey is IECUXCKUZLNPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-19-15(18)12-5-4-7-14(11-12)17-10-3-2-6-13(17)8-9-16/h4-5,7,11,13H,2-3,6,8,10H2,1H3.
What are the key properties of methyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate?
methyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate has a molecular weight of 258.32 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate is sourced from PubChem (CID 117028234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).