4-[(E)-but-2-enoyl]-3,3-dimethylpiperazin-2-one

C10H16N2O2 — CID 63606699

IUPAC4-[(E)-but-2-enoyl]-3,3-dimethylpiperazin-2-one
SMILESC/C=C/C(=O)N1CCNC(=O)C1(C)C
InChIInChI=1S/C10H16N2O2/c1-4-5-8(13)12-7-6-11-9(14)10(12,2)3/h4-5H,6-7H2,1-3H3,(H,11,14)/b5-4+
InChIKeySWVNVRCAIFIHEW-SNAWJCMRSA-N
MW196.25 g/mol
LogP0.30
Rot. Bonds1

About 4-[(E)-but-2-enoyl]-3,3-dimethylpiperazin-2-one

4-[(E)-but-2-enoyl]-3,3-dimethylpiperazin-2-one (PubChem CID 63606699) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-[(E)-but-2-enoyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[(E)-but-2-enoyl]-3,3-dimethylpiperazin-2-one
PubChem CID63606699
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name4-[(E)-but-2-enoyl]-3,3-dimethylpiperazin-2-one
SMILESC/C=C/C(=O)N1CCNC(=O)C1(C)C
InChIInChI=1S/C10H16N2O2/c1-4-5-8(13)12-7-6-11-9(14)10(12,2)3/h4-5H,6-7H2,1-3H3,(H,11,14)/b5-4+
InChIKeySWVNVRCAIFIHEW-SNAWJCMRSA-N
XLogP0.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one
CID 76995491
3-(2,2-dimethyl-3-oxopiperazin-1-yl)-3-oxopropanoic acid
CID 63600580
3,3-dimethyl-4-(2-methylsulfanylacetyl)piperazin-2-one
CID 63606717
4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one
CID 77000536
N-tert-butyl-2,2-dimethyl-3-oxopiperazine-1-carboxamide
CID 53017587
3,3-dimethyl-4-[2-(methylamino)acetyl]piperazin-2-one
CID 63606213
3,3-dimethyl-4-(2-methylsulfonylacetyl)piperazin-2-one
CID 63938495
4-(3-bromoprop-2-ynoyl)-3,3-dimethylpiperazin-2-one
CID 130708613
4-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)benzenecarbothioamide
CID 63606089
4-(cyclooctanecarbonyl)-3,3-dimethylpiperazin-2-one
CID 65022862
2,2-dimethyl-3-oxo-N-propylpiperazine-1-carboxamide
CID 63606570
4-(3-amino-2-methylbutanoyl)-3,3-dimethylpiperazin-2-one;hydrochloride
CID 120500452

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enoyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[(E)-but-2-enoyl]-3,3-dimethylpiperazin-2-one (CID 63606699) is 4-[(E)-but-2-enoyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[(E)-but-2-enoyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[(E)-but-2-enoyl]-3,3-dimethylpiperazin-2-one is C/C=C/C(=O)N1CCNC(=O)C1(C)C.
What is the InChIKey of 4-[(E)-but-2-enoyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is SWVNVRCAIFIHEW-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-4-5-8(13)12-7-6-11-9(14)10(12,2)3/h4-5H,6-7H2,1-3H3,(H,11,14)/b5-4+.
What are the key properties of 4-[(E)-but-2-enoyl]-3,3-dimethylpiperazin-2-one?
4-[(E)-but-2-enoyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 196.25 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enoyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63606699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).