methyl 4-cyanopiperidine-4-carboxylate

C8H12N2O2 — CID 64982685

IUPACmethyl 4-cyanopiperidine-4-carboxylate
SMILESCOC(=O)C1(C#N)CCNCC1
InChIInChI=1S/C8H12N2O2/c1-12-7(11)8(6-9)2-4-10-5-3-8/h10H,2-5H2,1H3
InChIKeyGNKQILAUTUVSDE-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.05
Rot. Bonds1

About methyl 4-cyanopiperidine-4-carboxylate

methyl 4-cyanopiperidine-4-carboxylate (PubChem CID 64982685) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is methyl 4-cyanopiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyanopiperidine-4-carboxylate
PubChem CID64982685
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namemethyl 4-cyanopiperidine-4-carboxylate
SMILESCOC(=O)C1(C#N)CCNCC1
InChIInChI=1S/C8H12N2O2/c1-12-7(11)8(6-9)2-4-10-5-3-8/h10H,2-5H2,1H3
InChIKeyGNKQILAUTUVSDE-UHFFFAOYSA-N
XLogP0.05
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyanopiperidine-4-carboxylate?
The IUPAC name of methyl 4-cyanopiperidine-4-carboxylate (CID 64982685) is methyl 4-cyanopiperidine-4-carboxylate.
What is the SMILES notation for methyl 4-cyanopiperidine-4-carboxylate?
The canonical SMILES for methyl 4-cyanopiperidine-4-carboxylate is COC(=O)C1(C#N)CCNCC1.
What is the InChIKey of methyl 4-cyanopiperidine-4-carboxylate?
The InChIKey is GNKQILAUTUVSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-12-7(11)8(6-9)2-4-10-5-3-8/h10H,2-5H2,1H3.
What are the key properties of methyl 4-cyanopiperidine-4-carboxylate?
methyl 4-cyanopiperidine-4-carboxylate has a molecular weight of 168.20 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyanopiperidine-4-carboxylate is sourced from PubChem (CID 64982685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).