1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one

C12H20N2O — CID 21390529

IUPAC1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one
SMILESCCC(C)NCC#CCN1CCCC1=O
InChIInChI=1S/C12H20N2O/c1-3-11(2)13-8-4-5-9-14-10-6-7-12(14)15/h11,13H,3,6-10H2,1-2H3
InChIKeyRJECSNFUHXKRRP-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.00
Rot. Bonds4

About 1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one

1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one (PubChem CID 21390529) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one
PubChem CID21390529
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one
SMILESCCC(C)NCC#CCN1CCCC1=O
InChIInChI=1S/C12H20N2O/c1-3-11(2)13-8-4-5-9-14-10-6-7-12(14)15/h11,13H,3,6-10H2,1-2H3
InChIKeyRJECSNFUHXKRRP-UHFFFAOYSA-N
XLogP1.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one (CID 21390529) is 1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one is CCC(C)NCC#CCN1CCCC1=O.
What is the InChIKey of 1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one?
The InChIKey is RJECSNFUHXKRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-3-11(2)13-8-4-5-9-14-10-6-7-12(14)15/h11,13H,3,6-10H2,1-2H3.
What are the key properties of 1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one?
1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one has a molecular weight of 208.30 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(butan-2-ylamino)but-2-ynyl]pyrrolidin-2-one is sourced from PubChem (CID 21390529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).