methyl 2-[1-(4-cyanobutyl)piperidin-2-yl]acetate

C13H22N2O2 — CID 62028480

IUPACmethyl 2-[1-(4-cyanobutyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1CCCCC#N
InChIInChI=1S/C13H22N2O2/c1-17-13(16)11-12-7-3-6-10-15(12)9-5-2-4-8-14/h12H,2-7,9-11H2,1H3
InChIKeyLCAVZPGXTMGWFL-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.10
Rot. Bonds6

About methyl 2-[1-(4-cyanobutyl)piperidin-2-yl]acetate

methyl 2-[1-(4-cyanobutyl)piperidin-2-yl]acetate (PubChem CID 62028480) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 2-[1-(4-cyanobutyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-cyanobutyl)piperidin-2-yl]acetate
PubChem CID62028480
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Namemethyl 2-[1-(4-cyanobutyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1CCCCC#N
InChIInChI=1S/C13H22N2O2/c1-17-13(16)11-12-7-3-6-10-15(12)9-5-2-4-8-14/h12H,2-7,9-11H2,1H3
InChIKeyLCAVZPGXTMGWFL-UHFFFAOYSA-N
XLogP2.10
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[1-(2-cyanoethyl)piperidin-2-yl]acetate
CID 62028861
5-[2-[(2-methoxyethylamino)methyl]piperidin-1-yl]pentanenitrile
CID 63855313
5-(2-propylpiperidin-1-yl)pentanenitrile
CID 83056574
methyl 2-[1-(6-amino-5,5-dimethylhexyl)piperidin-2-yl]acetate
CID 106708111
methyl 4-[2-(2-oxopropyl)piperidin-1-yl]butanoate
CID 79538399
methyl 2-[1-(3-phenylpropyl)piperidin-2-yl]acetate
CID 61034555
methyl 2-[1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]piperidin-2-yl]acetate
CID 62027718
methyl 2-[1-(2,3-dihydroxypropyl)piperidin-2-yl]acetate
CID 82851116
methyl 2-[1-[2-(methylamino)-2-oxoethyl]piperidin-2-yl]acetate
CID 62028286
methyl 2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]acetate
CID 121006441
4-[2-(chloromethyl)piperidin-1-yl]butanenitrile
CID 12577372
methyl 2-[1-(1-cyanopropyl)piperidin-2-yl]acetate
CID 62027711

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-cyanobutyl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(4-cyanobutyl)piperidin-2-yl]acetate (CID 62028480) is methyl 2-[1-(4-cyanobutyl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-cyanobutyl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-cyanobutyl)piperidin-2-yl]acetate is COC(=O)CC1CCCCN1CCCCC#N.
What is the InChIKey of methyl 2-[1-(4-cyanobutyl)piperidin-2-yl]acetate?
The InChIKey is LCAVZPGXTMGWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-17-13(16)11-12-7-3-6-10-15(12)9-5-2-4-8-14/h12H,2-7,9-11H2,1H3.
What are the key properties of methyl 2-[1-(4-cyanobutyl)piperidin-2-yl]acetate?
methyl 2-[1-(4-cyanobutyl)piperidin-2-yl]acetate has a molecular weight of 238.33 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-cyanobutyl)piperidin-2-yl]acetate is sourced from PubChem (CID 62028480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).