methyl 1-(2-cyanophenyl)piperidine-3-carboxylate

C14H16N2O2 — CID 78920451

IUPACmethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ccccc2C#N)C1
InChIInChI=1S/C14H16N2O2/c1-18-14(17)12-6-4-8-16(10-12)13-7-3-2-5-11(13)9-15/h2-3,5,7,12H,4,6,8,10H2,1H3
InChIKeyXJDLZEMPISKQKJ-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.95
Rot. Bonds2

About methyl 1-(2-cyanophenyl)piperidine-3-carboxylate

methyl 1-(2-cyanophenyl)piperidine-3-carboxylate (PubChem CID 78920451) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 1-(2-cyanophenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
PubChem CID78920451
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namemethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ccccc2C#N)C1
InChIInChI=1S/C14H16N2O2/c1-18-14(17)12-6-4-8-16(10-12)13-7-3-2-5-11(13)9-15/h2-3,5,7,12H,4,6,8,10H2,1H3
InChIKeyXJDLZEMPISKQKJ-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-cyanophenyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(2-cyanophenyl)piperidine-3-carboxylate (CID 78920451) is methyl 1-(2-cyanophenyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-cyanophenyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-cyanophenyl)piperidine-3-carboxylate is COC(=O)C1CCCN(c2ccccc2C#N)C1.
What is the InChIKey of methyl 1-(2-cyanophenyl)piperidine-3-carboxylate?
The InChIKey is XJDLZEMPISKQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-18-14(17)12-6-4-8-16(10-12)13-7-3-2-5-11(13)9-15/h2-3,5,7,12H,4,6,8,10H2,1H3.
What are the key properties of methyl 1-(2-cyanophenyl)piperidine-3-carboxylate?
methyl 1-(2-cyanophenyl)piperidine-3-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-cyanophenyl)piperidine-3-carboxylate is sourced from PubChem (CID 78920451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).