3-[1-(2-methylpropyl)piperidin-4-yl]-3-oxopropanenitrile

C12H20N2O — CID 174621646

IUPAC3-[1-(2-methylpropyl)piperidin-4-yl]-3-oxopropanenitrile
SMILESCC(C)CN1CCC(C(=O)CC#N)CC1
InChIInChI=1S/C12H20N2O/c1-10(2)9-14-7-4-11(5-8-14)12(15)3-6-13/h10-11H,3-5,7-9H2,1-2H3
InChIKeyFXSNYAVJNVPHBH-UHFFFAOYSA-N
MW208.31 g/mol
LogP1.84
Rot. Bonds4

About 3-[1-(2-methylpropyl)piperidin-4-yl]-3-oxopropanenitrile

3-[1-(2-methylpropyl)piperidin-4-yl]-3-oxopropanenitrile (PubChem CID 174621646) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 3-[1-(2-methylpropyl)piperidin-4-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[1-(2-methylpropyl)piperidin-4-yl]-3-oxopropanenitrile
PubChem CID174621646
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name3-[1-(2-methylpropyl)piperidin-4-yl]-3-oxopropanenitrile
SMILESCC(C)CN1CCC(C(=O)CC#N)CC1
InChIInChI=1S/C12H20N2O/c1-10(2)9-14-7-4-11(5-8-14)12(15)3-6-13/h10-11H,3-5,7-9H2,1-2H3
InChIKeyFXSNYAVJNVPHBH-UHFFFAOYSA-N
XLogP1.84
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-Dimethylpiperidin-1-ium-4-yl)ethanone
CID 13994779
1,3-Dimethyl-3-(2'-cyanoethyl)piperid-4-one
CID 587646
1-(4-Fluoro-1-methylpiperidin-4-yl)-2-methylpropan-1-one
CID 168256619
1-(1-Ethyl-4-fluoropiperidin-4-yl)-2-methylpropan-1-one
CID 177981328
(3s)-1,3-Dimethyl-3-(2-cyanoethyl)piperid-4-one
CID 13757708
1-Methyl-4-(2-oxo-propyl)-piperidine-2-carbonitrile
CID 15601065
(+)-(3s)-Dimethyl-3-(2-cyanoethyl)piperidin-4-one
CID 129795986
1,2-Dimethyl-5-(2-cyanoethyl)piperid-4-one
CID 551005
1-Methyl-3,3-di-(2-cyanoethyl)piperidone-4
CID 601530
1,3-Dimethyl-3,5-di(cyanoethyl)piperidone-4
CID 606302
1-Methyl-4-oxopiperidine-3-carbonitrile
CID 3141120
4-[(Dimethylamino)methyl]-5-oxohexanenitrile
CID 12557874

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylpropyl)piperidin-4-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[1-(2-methylpropyl)piperidin-4-yl]-3-oxopropanenitrile (CID 174621646) is 3-[1-(2-methylpropyl)piperidin-4-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[1-(2-methylpropyl)piperidin-4-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[1-(2-methylpropyl)piperidin-4-yl]-3-oxopropanenitrile is CC(C)CN1CCC(C(=O)CC#N)CC1.
What is the InChIKey of 3-[1-(2-methylpropyl)piperidin-4-yl]-3-oxopropanenitrile?
The InChIKey is FXSNYAVJNVPHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-10(2)9-14-7-4-11(5-8-14)12(15)3-6-13/h10-11H,3-5,7-9H2,1-2H3.
What are the key properties of 3-[1-(2-methylpropyl)piperidin-4-yl]-3-oxopropanenitrile?
3-[1-(2-methylpropyl)piperidin-4-yl]-3-oxopropanenitrile has a molecular weight of 208.31 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylpropyl)piperidin-4-yl]-3-oxopropanenitrile is sourced from PubChem (CID 174621646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).