methyl 4-[cyano(piperidin-1-yl)methyl]benzoate

C15H18N2O2 — CID 43802919

IUPACmethyl 4-[cyano(piperidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(C#N)N2CCCCC2)cc1
InChIInChI=1S/C15H18N2O2/c1-19-15(18)13-7-5-12(6-8-13)14(11-16)17-9-3-2-4-10-17/h5-8,14H,2-4,9-10H2,1H3
InChIKeyQSDIPOQGLLWWHM-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.52
Rot. Bonds3

About methyl 4-[cyano(piperidin-1-yl)methyl]benzoate

methyl 4-[cyano(piperidin-1-yl)methyl]benzoate (PubChem CID 43802919) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl 4-[cyano(piperidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[cyano(piperidin-1-yl)methyl]benzoate
PubChem CID43802919
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Namemethyl 4-[cyano(piperidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(C#N)N2CCCCC2)cc1
InChIInChI=1S/C15H18N2O2/c1-19-15(18)13-7-5-12(6-8-13)14(11-16)17-9-3-2-4-10-17/h5-8,14H,2-4,9-10H2,1H3
InChIKeyQSDIPOQGLLWWHM-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[cyano-(4-methylpiperazin-1-yl)methyl]benzoate
CID 65421416
methyl 4-[4-[(R)-cyano(phenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 51925867
2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride
CID 91664109
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate
CID 51161556
1-[cyano-(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 84817743
2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 61036586
2-(4-phenylphenyl)-2-pyrrolidin-1-ylacetonitrile
CID 43802794
methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate
CID 55063060
2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350465
2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78823959

Frequently Asked Questions

What is the IUPAC name of methyl 4-[cyano(piperidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[cyano(piperidin-1-yl)methyl]benzoate (CID 43802919) is methyl 4-[cyano(piperidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[cyano(piperidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[cyano(piperidin-1-yl)methyl]benzoate is COC(=O)c1ccc(C(C#N)N2CCCCC2)cc1.
What is the InChIKey of methyl 4-[cyano(piperidin-1-yl)methyl]benzoate?
The InChIKey is QSDIPOQGLLWWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-19-15(18)13-7-5-12(6-8-13)14(11-16)17-9-3-2-4-10-17/h5-8,14H,2-4,9-10H2,1H3.
What are the key properties of methyl 4-[cyano(piperidin-1-yl)methyl]benzoate?
methyl 4-[cyano(piperidin-1-yl)methyl]benzoate has a molecular weight of 258.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[cyano(piperidin-1-yl)methyl]benzoate is sourced from PubChem (CID 43802919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).