methyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate

C15H18N2O2 — CID 171037114

IUPACmethyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(C#N)cc1N1CCCC(C)C1
InChIInChI=1S/C15H18N2O2/c1-11-4-3-7-17(10-11)14-8-12(9-16)5-6-13(14)15(18)19-2/h5-6,8,11H,3-4,7,10H2,1-2H3
InChIKeyXNDBCNKAGVGAGX-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.58
Rot. Bonds2

About methyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate

methyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate (PubChem CID 171037114) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate
PubChem CID171037114
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Namemethyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(C#N)cc1N1CCCC(C)C1
InChIInChI=1S/C15H18N2O2/c1-11-4-3-7-17(10-11)14-8-12(9-16)5-6-13(14)15(18)19-2/h5-6,8,11H,3-4,7,10H2,1-2H3
InChIKeyXNDBCNKAGVGAGX-UHFFFAOYSA-N
XLogP2.58
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-cyano-2-morpholin-4-ylbenzoate
CID 171037112
4-cyano-2-pyrrolidin-1-ylbenzoic acid
CID 68804373
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
CID 106669906
4-[(1R)-1-hydroxyethyl]-3-(3-methylpyrrolidin-1-yl)benzonitrile
CID 113372899
methyl 1-(4-cyanophenyl)piperidine-3-carboxylate
CID 78920280
1-(2-amino-5-cyanophenyl)piperidine-3-carboxamide
CID 104711327
methyl 2-methyl-4-(3-methylpiperidin-1-yl)pyrimidine-5-carboxylate
CID 114213969
dimethyl (E)-2-[3-cyano-4-(3-methylpiperidin-1-yl)anilino]but-2-enedioate
CID 168568582
methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate
CID 118432216
4-acetyl-3-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]benzonitrile
CID 133457766
4-acetyl-3-[3-(2-piperidin-1-ylethoxy)pyrrolidin-1-yl]benzonitrile
CID 75521246

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate?
The IUPAC name of methyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate (CID 171037114) is methyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate.
What is the SMILES notation for methyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate?
The canonical SMILES for methyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate is COC(=O)c1ccc(C#N)cc1N1CCCC(C)C1.
What is the InChIKey of methyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate?
The InChIKey is XNDBCNKAGVGAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11-4-3-7-17(10-11)14-8-12(9-16)5-6-13(14)15(18)19-2/h5-6,8,11H,3-4,7,10H2,1-2H3.
What are the key properties of methyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate?
methyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate has a molecular weight of 258.32 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate is sourced from PubChem (CID 171037114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).