3-tert-butyl-1-but-3-ynylpiperazine-2,5-dione

C12H18N2O2 — CID 64972437

IUPAC3-tert-butyl-1-but-3-ynylpiperazine-2,5-dione
SMILESC#CCCN1CC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C12H18N2O2/c1-5-6-7-14-8-9(15)13-10(11(14)16)12(2,3)4/h1,10H,6-8H2,2-4H3,(H,13,15)
InChIKeyTVHQYNFEKABKCN-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.38
Rot. Bonds2

About 3-tert-butyl-1-but-3-ynylpiperazine-2,5-dione

3-tert-butyl-1-but-3-ynylpiperazine-2,5-dione (PubChem CID 64972437) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-tert-butyl-1-but-3-ynylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-but-3-ynylpiperazine-2,5-dione
PubChem CID64972437
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-tert-butyl-1-but-3-ynylpiperazine-2,5-dione
SMILESC#CCCN1CC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C12H18N2O2/c1-5-6-7-14-8-9(15)13-10(11(14)16)12(2,3)4/h1,10H,6-8H2,2-4H3,(H,13,15)
InChIKeyTVHQYNFEKABKCN-UHFFFAOYSA-N
XLogP0.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-1-pent-4-ynyl-1,4-diazepane-2,5-dione
CID 114160159
3-tert-butyl-1-nonylpiperazine-2,5-dione
CID 64880756
3-butan-2-yl-1-but-3-ynylpiperazine-2,5-dione
CID 64972451
3-tert-butyl-1-[2-(2-methoxyethoxy)ethyl]piperazine-2,5-dione
CID 64880764
1-[(E)-but-2-enyl]-3-tert-butylpiperazine-2,5-dione
CID 107898423
3-tert-butyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione
CID 107902440
1-but-3-ynyl-3-methyl-1,4-diazepane-2,5-dione
CID 64972576
3-tert-butyl-1-[2-(furan-2-yl)ethyl]piperazine-2,5-dione
CID 64964726
3-tert-butyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-2,5-dione
CID 106045774
3-tert-butyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-2,5-dione
CID 106422050
3-tert-butyl-1-[(3,5-dimethylphenyl)methyl]piperazine-2,5-dione
CID 64878866
3-tert-butyl-1-[(4-chlorophenyl)methyl]piperazine-2,5-dione
CID 64880952

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-but-3-ynylpiperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-1-but-3-ynylpiperazine-2,5-dione (CID 64972437) is 3-tert-butyl-1-but-3-ynylpiperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-but-3-ynylpiperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-but-3-ynylpiperazine-2,5-dione is C#CCCN1CC(=O)NC(C(C)(C)C)C1=O.
What is the InChIKey of 3-tert-butyl-1-but-3-ynylpiperazine-2,5-dione?
The InChIKey is TVHQYNFEKABKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-5-6-7-14-8-9(15)13-10(11(14)16)12(2,3)4/h1,10H,6-8H2,2-4H3,(H,13,15).
What are the key properties of 3-tert-butyl-1-but-3-ynylpiperazine-2,5-dione?
3-tert-butyl-1-but-3-ynylpiperazine-2,5-dione has a molecular weight of 222.29 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-but-3-ynylpiperazine-2,5-dione is sourced from PubChem (CID 64972437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).