(1-methylpiperidin-3-yl) 4-cyanobenzoate

C14H16N2O2 — CID 4171248

IUPAC(1-methylpiperidin-3-yl) 4-cyanobenzoate
SMILESCN1CCCC(OC(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C14H16N2O2/c1-16-8-2-3-13(10-16)18-14(17)12-6-4-11(9-15)5-7-12/h4-7,13H,2-3,8,10H2,1H3
InChIKeyUBTMNZQLYVCKMU-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.81
Rot. Bonds2

About (1-methylpiperidin-3-yl) 4-cyanobenzoate

(1-methylpiperidin-3-yl) 4-cyanobenzoate (PubChem CID 4171248) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl) 4-cyanobenzoate.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl) 4-cyanobenzoate
PubChem CID4171248
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(1-methylpiperidin-3-yl) 4-cyanobenzoate
SMILESCN1CCCC(OC(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C14H16N2O2/c1-16-8-2-3-13(10-16)18-14(17)12-6-4-11(9-15)5-7-12/h4-7,13H,2-3,8,10H2,1H3
InChIKeyUBTMNZQLYVCKMU-UHFFFAOYSA-N
XLogP1.81
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-methylpiperidin-3-yl] 4-fluorobenzoate
CID 844358
(1-methylpiperidin-3-yl) 4-(dimethylsulfamoyl)benzoate chloride
CID 53352548
[(3S)-1-methylpiperidin-3-yl] 3,4-dimethoxybenzoate
CID 905590
[(3R)-1-methylpiperidin-3-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 844450
(1-methylpiperidin-3-yl) 3,5-ditert-butylbenzoate;hydrochloride
CID 2928387
[(3R)-1-methylpiperidin-3-yl] 2-chlorobenzoate
CID 806606
(1-methylpiperidin-3-yl) 2-bromobenzoate
CID 4991215
[(3S)-1-methylpiperidin-3-yl] 5-methylthiophene-2-carboxylate
CID 2375076
(1-methylpiperidin-3-yl) 5-bromopyridine-3-carboxylate
CID 4145883
(1-methylpiperidin-3-yl) (E)-2-cyano-3-phenylprop-2-enoate
CID 6289857
[(3R)-1-methylpiperidin-3-yl] 2,2-diphenylacetate
CID 769610
4-[2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]acetyl]benzonitrile
CID 63274146

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl) 4-cyanobenzoate?
The IUPAC name of (1-methylpiperidin-3-yl) 4-cyanobenzoate (CID 4171248) is (1-methylpiperidin-3-yl) 4-cyanobenzoate.
What is the SMILES notation for (1-methylpiperidin-3-yl) 4-cyanobenzoate?
The canonical SMILES for (1-methylpiperidin-3-yl) 4-cyanobenzoate is CN1CCCC(OC(=O)c2ccc(C#N)cc2)C1.
What is the InChIKey of (1-methylpiperidin-3-yl) 4-cyanobenzoate?
The InChIKey is UBTMNZQLYVCKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-16-8-2-3-13(10-16)18-14(17)12-6-4-11(9-15)5-7-12/h4-7,13H,2-3,8,10H2,1H3.
What are the key properties of (1-methylpiperidin-3-yl) 4-cyanobenzoate?
(1-methylpiperidin-3-yl) 4-cyanobenzoate has a molecular weight of 244.29 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl) 4-cyanobenzoate is sourced from PubChem (CID 4171248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).