2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile

C14H22N2O — CID 155794380

IUPAC2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile
SMILESC=CC(=O)N1CCC(C(C)(C)C)CC1CC#N
InChIInChI=1S/C14H22N2O/c1-5-13(17)16-9-7-11(14(2,3)4)10-12(16)6-8-15/h5,11-12H,1,6-7,9-10H2,2-4H3
InChIKeyYNITXTPGJHWKKQ-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.74
Rot. Bonds2

About 2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile

2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile (PubChem CID 155794380) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile
PubChem CID155794380
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile
SMILESC=CC(=O)N1CCC(C(C)(C)C)CC1CC#N
InChIInChI=1S/C14H22N2O/c1-5-13(17)16-9-7-11(14(2,3)4)10-12(16)6-8-15/h5,11-12H,1,6-7,9-10H2,2-4H3
InChIKeyYNITXTPGJHWKKQ-UHFFFAOYSA-N
XLogP2.74
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-tert-butylpiperidin-1-yl)prop-2-en-1-one
CID 62091794
2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile
CID 155793920
2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile
CID 167292044
trimethyl-(1-prop-2-enoylazetidin-2-yl)azanium
CID 58870905
2-(cyanomethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid
CID 118498517
2-(1-prop-2-enoylpiperidin-3-yl)acetonitrile
CID 136572472
1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115316297
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71355613
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 96680756
1-(1-prop-2-enoylazetidin-2-yl)propan-1-one
CID 171103693
1-[(2S,4S)-4-tert-butyl-2-methanidylpiperidin-1-yl]ethanone;yttrium
CID 167352125
1-[(2S,3R)-3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577549

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile?
The IUPAC name of 2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile (CID 155794380) is 2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile?
The canonical SMILES for 2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile is C=CC(=O)N1CCC(C(C)(C)C)CC1CC#N.
What is the InChIKey of 2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile?
The InChIKey is YNITXTPGJHWKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-5-13(17)16-9-7-11(14(2,3)4)10-12(16)6-8-15/h5,11-12H,1,6-7,9-10H2,2-4H3.
What are the key properties of 2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile?
2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile has a molecular weight of 234.34 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile is sourced from PubChem (CID 155794380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).