methyl 2-(2-cyanopiperidin-1-yl)butanoate

C11H18N2O2 — CID 12957470

IUPACmethyl 2-(2-cyanopiperidin-1-yl)butanoate
SMILESCCC(C(=O)OC)N1CCCCC1C#N
InChIInChI=1S/C11H18N2O2/c1-3-10(11(14)15-2)13-7-5-4-6-9(13)8-12/h9-10H,3-7H2,1-2H3
InChIKeyJEXVMMMDFSKNMS-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.32
Rot. Bonds3

About methyl 2-(2-cyanopiperidin-1-yl)butanoate

methyl 2-(2-cyanopiperidin-1-yl)butanoate (PubChem CID 12957470) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is methyl 2-(2-cyanopiperidin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-cyanopiperidin-1-yl)butanoate
PubChem CID12957470
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Namemethyl 2-(2-cyanopiperidin-1-yl)butanoate
SMILESCCC(C(=O)OC)N1CCCCC1C#N
InChIInChI=1S/C11H18N2O2/c1-3-10(11(14)15-2)13-7-5-4-6-9(13)8-12/h9-10H,3-7H2,1-2H3
InChIKeyJEXVMMMDFSKNMS-UHFFFAOYSA-N
XLogP1.32
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyanopiperidin-1-yl)butanoate?
The IUPAC name of methyl 2-(2-cyanopiperidin-1-yl)butanoate (CID 12957470) is methyl 2-(2-cyanopiperidin-1-yl)butanoate.
What is the SMILES notation for methyl 2-(2-cyanopiperidin-1-yl)butanoate?
The canonical SMILES for methyl 2-(2-cyanopiperidin-1-yl)butanoate is CCC(C(=O)OC)N1CCCCC1C#N.
What is the InChIKey of methyl 2-(2-cyanopiperidin-1-yl)butanoate?
The InChIKey is JEXVMMMDFSKNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-3-10(11(14)15-2)13-7-5-4-6-9(13)8-12/h9-10H,3-7H2,1-2H3.
What are the key properties of methyl 2-(2-cyanopiperidin-1-yl)butanoate?
methyl 2-(2-cyanopiperidin-1-yl)butanoate has a molecular weight of 210.28 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyanopiperidin-1-yl)butanoate is sourced from PubChem (CID 12957470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).