1-but-3-yn-2-yl-3-cyclopropyl-6-propan-2-ylpiperazine-2,5-dione

C14H20N2O2 — CID 114420582

IUPAC1-but-3-yn-2-yl-3-cyclopropyl-6-propan-2-ylpiperazine-2,5-dione
SMILESC#CC(C)N1C(=O)C(C2CC2)NC(=O)C1C(C)C
InChIInChI=1S/C14H20N2O2/c1-5-9(4)16-12(8(2)3)13(17)15-11(14(16)18)10-6-7-10/h1,8-12H,6-7H2,2-4H3,(H,15,17)
InChIKeyVFOLTZAKUJVBMN-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.77
Rot. Bonds3

About 1-but-3-yn-2-yl-3-cyclopropyl-6-propan-2-ylpiperazine-2,5-dione

1-but-3-yn-2-yl-3-cyclopropyl-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 114420582) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-but-3-yn-2-yl-3-cyclopropyl-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-but-3-yn-2-yl-3-cyclopropyl-6-propan-2-ylpiperazine-2,5-dione
PubChem CID114420582
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1-but-3-yn-2-yl-3-cyclopropyl-6-propan-2-ylpiperazine-2,5-dione
SMILESC#CC(C)N1C(=O)C(C2CC2)NC(=O)C1C(C)C
InChIInChI=1S/C14H20N2O2/c1-5-9(4)16-12(8(2)3)13(17)15-11(14(16)18)10-6-7-10/h1,8-12H,6-7H2,2-4H3,(H,15,17)
InChIKeyVFOLTZAKUJVBMN-UHFFFAOYSA-N
XLogP0.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
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-yn-2-yl-3-cyclopropyl-6-propan-2-ylpiperazine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

1-but-3-yn-2-yl-3-cyclohexyl-6-methylpiperazine-2,5-dione
CID 114420569
3-cyclopropyl-1-(5-methylhexan-2-yl)-6-propan-2-ylpiperazine-2,5-dione
CID 64971527
3-cyclopropyl-1-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 64885064
3-cyclopropyl-1-ethyl-6-propan-2-ylpiperazine-2,5-dione
CID 64886195
1-but-3-yn-2-yl-3-cyclohexylpiperazine-2,5-dione
CID 114420556
3-cyclopropyl-6-methyl-1-propan-2-ylpiperazine-2,5-dione
CID 64885420
6-tert-butyl-3-cyclopropyl-1-propan-2-ylpiperazine-2,5-dione
CID 64886770
4-but-3-yn-2-yl-3-propan-2-yl-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 114420523
3-cyclopropyl-6-propan-2-yl-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione
CID 64886005
1-butan-2-yl-3-cyclopropyl-6-ethylpiperazine-2,5-dione
CID 64957501
3-cyclopropyl-6-(2-methylpropyl)-1-propan-2-ylpiperazine-2,5-dione
CID 64886762
6-butan-2-yl-3-cyclopropyl-1-methylpiperazine-2,5-dione
CID 64885067

Frequently Asked Questions

What is the IUPAC name of 1-but-3-yn-2-yl-3-cyclopropyl-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-but-3-yn-2-yl-3-cyclopropyl-6-propan-2-ylpiperazine-2,5-dione (CID 114420582) is 1-but-3-yn-2-yl-3-cyclopropyl-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-but-3-yn-2-yl-3-cyclopropyl-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-but-3-yn-2-yl-3-cyclopropyl-6-propan-2-ylpiperazine-2,5-dione is C#CC(C)N1C(=O)C(C2CC2)NC(=O)C1C(C)C.
What is the InChIKey of 1-but-3-yn-2-yl-3-cyclopropyl-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is VFOLTZAKUJVBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-5-9(4)16-12(8(2)3)13(17)15-11(14(16)18)10-6-7-10/h1,8-12H,6-7H2,2-4H3,(H,15,17).
What are the key properties of 1-but-3-yn-2-yl-3-cyclopropyl-6-propan-2-ylpiperazine-2,5-dione?
1-but-3-yn-2-yl-3-cyclopropyl-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 248.33 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-yn-2-yl-3-cyclopropyl-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 114420582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).