1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione

C13H20N2O2 — CID 64972499

IUPAC1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
SMILESC#CCCN1C(=O)C(C)(C)NC(=O)C1C(C)C
InChIInChI=1S/C13H20N2O2/c1-6-7-8-15-10(9(2)3)11(16)14-13(4,5)12(15)17/h1,9-10H,7-8H2,2-5H3,(H,14,16)
InChIKeyWBXMTBHQUNDYBB-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.77
Rot. Bonds3

About 1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione

1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 64972499) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
PubChem CID64972499
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
SMILESC#CCCN1C(=O)C(C)(C)NC(=O)C1C(C)C
InChIInChI=1S/C13H20N2O2/c1-6-7-8-15-10(9(2)3)11(16)14-13(4,5)12(15)17/h1,9-10H,7-8H2,2-5H3,(H,14,16)
InChIKeyWBXMTBHQUNDYBB-UHFFFAOYSA-N
XLogP0.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione with MolForge

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Related Compounds

3,3-dimethyl-6-propan-2-yl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione
CID 106733527
3,3-dimethyl-6-propan-2-yl-1-(4,4,4-trifluorobutyl)piperazine-2,5-dione
CID 115519251
3-ethyl-3-methyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione
CID 64963630
3,3-dimethyl-1-[2-(2-methylimidazol-1-yl)ethyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64901017
3,3-dimethyl-1-[(2-methyltetrazol-5-yl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 107056469
1-[2-(cyclohexen-1-yl)ethyl]-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
CID 107851383
1-(3-chloro-2-methylprop-2-enyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
CID 106440656
3,3-diethyl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione
CID 116645652
3,3-dimethyl-1-[(2-methylphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64900825
3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione
CID 106222095
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
CID 79232201
3-ethyl-3-methyl-1-(3-methylbutyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64901390

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione (CID 64972499) is 1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione is C#CCCN1C(=O)C(C)(C)NC(=O)C1C(C)C.
What is the InChIKey of 1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is WBXMTBHQUNDYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-6-7-8-15-10(9(2)3)11(16)14-13(4,5)12(15)17/h1,9-10H,7-8H2,2-5H3,(H,14,16).
What are the key properties of 1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione?
1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 236.31 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 64972499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).