(E)-2-(3-acetylpiperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile

C15H22N2O2 — CID 170620456

IUPAC(E)-2-(3-acetylpiperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile
SMILESCC(=O)C1CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C1
InChIInChI=1S/C15H22N2O2/c1-11(18)12-6-5-7-17(10-12)14(19)13(9-16)8-15(2,3)4/h8,12H,5-7,10H2,1-4H3/b13-8+
InChIKeyKYSFAAZGMKQVNL-MDWZMJQESA-N
MW262.35 g/mol
LogP2.31
Rot. Bonds2

About (E)-2-(3-acetylpiperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile

(E)-2-(3-acetylpiperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile (PubChem CID 170620456) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (E)-2-(3-acetylpiperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-acetylpiperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile
PubChem CID170620456
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(E)-2-(3-acetylpiperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile
SMILESCC(=O)C1CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C1
InChIInChI=1S/C15H22N2O2/c1-11(18)12-6-5-7-17(10-12)14(19)13(9-16)8-15(2,3)4/h8,12H,5-7,10H2,1-4H3/b13-8+
InChIKeyKYSFAAZGMKQVNL-MDWZMJQESA-N
XLogP2.31
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-methyl-4-piperidin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile
CID 144566209
(E)-2-[(3S)-3-hydroxy-4-methylpyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
CID 170392456
(Z)-3-(3-methylpiperidin-1-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862307
(E)-4-ethoxy-4-methyl-2-(piperidine-1-carbonyl)pent-2-enenitrile
CID 134606886
(Z)-3-(tert-butylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862197
2-iodopropan-2-yl 3-acetylpiperidine-1-carboxylate
CID 166834765
(E)-4-methyl-4-piperazin-1-yl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile
CID 129273118
methyl 3-acetylpiperidine-1-carboxylate
CID 59841149
(Z)-3-(cyclopropylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862405
2,2-dimethyl-1-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 94857668
1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]-N-[2-[2-[2-[2-[2-(2-formamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-methylpiperidine-3-carboxamide
CID 170621029
tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate
CID 1448007

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-acetylpiperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (E)-2-(3-acetylpiperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile (CID 170620456) is (E)-2-(3-acetylpiperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (E)-2-(3-acetylpiperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (E)-2-(3-acetylpiperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile is CC(=O)C1CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C1.
What is the InChIKey of (E)-2-(3-acetylpiperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile?
The InChIKey is KYSFAAZGMKQVNL-MDWZMJQESA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11(18)12-6-5-7-17(10-12)14(19)13(9-16)8-15(2,3)4/h8,12H,5-7,10H2,1-4H3/b13-8+.
What are the key properties of (E)-2-(3-acetylpiperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile?
(E)-2-(3-acetylpiperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile has a molecular weight of 262.35 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-acetylpiperidine-1-carbonyl)-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 170620456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).