2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile

C14H23N3O — CID 167292044

IUPAC2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile
SMILESC=CC(=O)CN1CCN(C(C)(C)C)C(CC#N)C1
InChIInChI=1S/C14H23N3O/c1-5-13(18)11-16-8-9-17(14(2,3)4)12(10-16)6-7-15/h5,12H,1,6,8-11H2,2-4H3
InChIKeyMMVXGSXRAOTKJV-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.44
Rot. Bonds4

About 2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile

2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile (PubChem CID 167292044) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile
PubChem CID167292044
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile
SMILESC=CC(=O)CN1CCN(C(C)(C)C)C(CC#N)C1
InChIInChI=1S/C14H23N3O/c1-5-13(18)11-16-8-9-17(14(2,3)4)12(10-16)6-7-15/h5,12H,1,6,8-11H2,2-4H3
InChIKeyMMVXGSXRAOTKJV-UHFFFAOYSA-N
XLogP1.44
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile
CID 162736652
2-[(2R)-1,4-ditert-butylpiperazin-2-yl]acetonitrile
CID 146652081
1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one
CID 162736698
1-(3-methylpyrrolidin-1-yl)but-3-en-2-one
CID 167082770
1-(4-methylpiperazin-1-yl)but-3-en-2-one
CID 162736650
2-(4-tert-butyl-1-prop-2-enoylpiperidin-2-yl)acetonitrile
CID 155794380
2-[4-tert-butyl-1-(3-methylbut-2-enoyl)piperazin-2-yl]acetonitrile
CID 155793920
2-[1-tert-butyl-4-(hydroxymethyl)piperazin-2-yl]-2-oxoacetaldehyde
CID 174763748
1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one
CID 90440165
2-(1-acetyl-4-methylpiperazin-2-yl)acetonitrile
CID 167064980
ethyl 2-[(3R)-4-tert-butyl-3-methylpiperazin-1-yl]acetate
CID 159242052
1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one
CID 167152312

Frequently Asked Questions

What is the IUPAC name of 2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile (CID 167292044) is 2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile is C=CC(=O)CN1CCN(C(C)(C)C)C(CC#N)C1.
What is the InChIKey of 2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile?
The InChIKey is MMVXGSXRAOTKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-5-13(18)11-16-8-9-17(14(2,3)4)12(10-16)6-7-15/h5,12H,1,6,8-11H2,2-4H3.
What are the key properties of 2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile?
2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile has a molecular weight of 249.36 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167292044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).