methyl 2-[1-(1-cyanopropyl)piperidin-2-yl]acetate

C12H20N2O2 — CID 62027711

IUPACmethyl 2-[1-(1-cyanopropyl)piperidin-2-yl]acetate
SMILESCCC(C#N)N1CCCCC1CC(=O)OC
InChIInChI=1S/C12H20N2O2/c1-3-10(9-13)14-7-5-4-6-11(14)8-12(15)16-2/h10-11H,3-8H2,1-2H3
InChIKeyDCZJIXKKOPPICN-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.71
Rot. Bonds4

About methyl 2-[1-(1-cyanopropyl)piperidin-2-yl]acetate

methyl 2-[1-(1-cyanopropyl)piperidin-2-yl]acetate (PubChem CID 62027711) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-[1-(1-cyanopropyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(1-cyanopropyl)piperidin-2-yl]acetate
PubChem CID62027711
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Namemethyl 2-[1-(1-cyanopropyl)piperidin-2-yl]acetate
SMILESCCC(C#N)N1CCCCC1CC(=O)OC
InChIInChI=1S/C12H20N2O2/c1-3-10(9-13)14-7-5-4-6-11(14)8-12(15)16-2/h10-11H,3-8H2,1-2H3
InChIKeyDCZJIXKKOPPICN-UHFFFAOYSA-N
XLogP1.71
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(1-cyanopropyl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(1-cyanopropyl)piperidin-2-yl]acetate (CID 62027711) is methyl 2-[1-(1-cyanopropyl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(1-cyanopropyl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(1-cyanopropyl)piperidin-2-yl]acetate is CCC(C#N)N1CCCCC1CC(=O)OC.
What is the InChIKey of methyl 2-[1-(1-cyanopropyl)piperidin-2-yl]acetate?
The InChIKey is DCZJIXKKOPPICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-3-10(9-13)14-7-5-4-6-11(14)8-12(15)16-2/h10-11H,3-8H2,1-2H3.
What are the key properties of methyl 2-[1-(1-cyanopropyl)piperidin-2-yl]acetate?
methyl 2-[1-(1-cyanopropyl)piperidin-2-yl]acetate has a molecular weight of 224.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(1-cyanopropyl)piperidin-2-yl]acetate is sourced from PubChem (CID 62027711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).