[4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate

C13H20N2O2 — CID 174764464

IUPAC[4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC1CN(OC(=O)C(C)(C)C)CCC1=CC#N
InChIInChI=1S/C13H20N2O2/c1-10-9-15(8-6-11(10)5-7-14)17-12(16)13(2,3)4/h5,10H,6,8-9H2,1-4H3
InChIKeyDJHIFGLTFSOEDS-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.28
Rot. Bonds1

About [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate

[4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174764464) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174764464
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name[4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC1CN(OC(=O)C(C)(C)C)CCC1=CC#N
InChIInChI=1S/C13H20N2O2/c1-10-9-15(8-6-11(10)5-7-14)17-12(16)13(2,3)4/h5,10H,6,8-9H2,1-4H3
InChIKeyDJHIFGLTFSOEDS-UHFFFAOYSA-N
XLogP2.28
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(cyanomethylidene)azetidin-1-yl] 2,2-dimethylpropanoate
CID 174764107
[(3R)-3-fluoropyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174512176
[(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174754591
[3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174680963
(3-bromoazetidin-1-yl) 2,2-dimethylpropanoate
CID 174717988
(4-formylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174553162
[(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate
CID 175267538
[(3R)-3-(fluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174835809
[3-(4-fluorophenyl)-4-oxopiperidin-1-yl] 2,2-dimethylpropanoate
CID 174527492
tert-butyl (4Z)-4-(cyanomethylidene)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 142582625
[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174785836
[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174785900

Frequently Asked Questions

What is the IUPAC name of [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate (CID 174764464) is [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate is CC1CN(OC(=O)C(C)(C)C)CCC1=CC#N.
What is the InChIKey of [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is DJHIFGLTFSOEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10-9-15(8-6-11(10)5-7-14)17-12(16)13(2,3)4/h5,10H,6,8-9H2,1-4H3.
What are the key properties of [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate?
[4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 236.31 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174764464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).