1-but-3-yn-2-yl-3-(propan-2-ylamino)piperidin-2-one

C12H20N2O — CID 114420364

IUPAC1-but-3-yn-2-yl-3-(propan-2-ylamino)piperidin-2-one
SMILESC#CC(C)N1CCCC(NC(C)C)C1=O
InChIInChI=1S/C12H20N2O/c1-5-10(4)14-8-6-7-11(12(14)15)13-9(2)3/h1,9-11,13H,6-8H2,2-4H3
InChIKeyZTABUTFJMFCWMY-UHFFFAOYSA-N
MW208.31 g/mol
LogP1.00
Rot. Bonds3

About 1-but-3-yn-2-yl-3-(propan-2-ylamino)piperidin-2-one

1-but-3-yn-2-yl-3-(propan-2-ylamino)piperidin-2-one (PubChem CID 114420364) has the molecular formula C12H20N2O and a molecular weight of 208.31 g/mol. Its IUPAC name is 1-but-3-yn-2-yl-3-(propan-2-ylamino)piperidin-2-one.

Molecular Properties

Compound Name1-but-3-yn-2-yl-3-(propan-2-ylamino)piperidin-2-one
PubChem CID114420364
Molecular FormulaC12H20N2O
Molecular Weight208.31 g/mol
Exact Mass208.16
IUPAC Name1-but-3-yn-2-yl-3-(propan-2-ylamino)piperidin-2-one
SMILESC#CC(C)N1CCCC(NC(C)C)C1=O
InChIInChI=1S/C12H20N2O/c1-5-10(4)14-8-6-7-11(12(14)15)13-9(2)3/h1,9-11,13H,6-8H2,2-4H3
InChIKeyZTABUTFJMFCWMY-UHFFFAOYSA-N
XLogP1.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-yn-2-yl-3-(propan-2-ylamino)piperidin-2-one?
The IUPAC name of 1-but-3-yn-2-yl-3-(propan-2-ylamino)piperidin-2-one (CID 114420364) is 1-but-3-yn-2-yl-3-(propan-2-ylamino)piperidin-2-one.
What is the SMILES notation for 1-but-3-yn-2-yl-3-(propan-2-ylamino)piperidin-2-one?
The canonical SMILES for 1-but-3-yn-2-yl-3-(propan-2-ylamino)piperidin-2-one is C#CC(C)N1CCCC(NC(C)C)C1=O.
What is the InChIKey of 1-but-3-yn-2-yl-3-(propan-2-ylamino)piperidin-2-one?
The InChIKey is ZTABUTFJMFCWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-5-10(4)14-8-6-7-11(12(14)15)13-9(2)3/h1,9-11,13H,6-8H2,2-4H3.
What are the key properties of 1-but-3-yn-2-yl-3-(propan-2-ylamino)piperidin-2-one?
1-but-3-yn-2-yl-3-(propan-2-ylamino)piperidin-2-one has a molecular weight of 208.31 g/mol, XLogP of 1.00, 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-(propan-2-ylamino)piperidin-2-one is sourced from PubChem (CID 114420364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).