4-amino-3-(but-3-ynylamino)-1-pyrrolidin-1-ylbutan-1-one

C12H21N3O — CID 116641104

IUPAC4-amino-3-(but-3-ynylamino)-1-pyrrolidin-1-ylbutan-1-one
SMILESC#CCCNC(CN)CC(=O)N1CCCC1
InChIInChI=1S/C12H21N3O/c1-2-3-6-14-11(10-13)9-12(16)15-7-4-5-8-15/h1,11,14H,3-10,13H2
InChIKeyQYHGFRUIMAMAQD-UHFFFAOYSA-N
MW223.32 g/mol
LogP-0.06
Rot. Bonds6

About 4-amino-3-(but-3-ynylamino)-1-pyrrolidin-1-ylbutan-1-one

4-amino-3-(but-3-ynylamino)-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 116641104) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-amino-3-(but-3-ynylamino)-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-amino-3-(but-3-ynylamino)-1-pyrrolidin-1-ylbutan-1-one
PubChem CID116641104
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name4-amino-3-(but-3-ynylamino)-1-pyrrolidin-1-ylbutan-1-one
SMILESC#CCCNC(CN)CC(=O)N1CCCC1
InChIInChI=1S/C12H21N3O/c1-2-3-6-14-11(10-13)9-12(16)15-7-4-5-8-15/h1,11,14H,3-10,13H2
InChIKeyQYHGFRUIMAMAQD-UHFFFAOYSA-N
XLogP-0.06
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(but-3-ynylamino)-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of 4-amino-3-(but-3-ynylamino)-1-pyrrolidin-1-ylbutan-1-one (CID 116641104) is 4-amino-3-(but-3-ynylamino)-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for 4-amino-3-(but-3-ynylamino)-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for 4-amino-3-(but-3-ynylamino)-1-pyrrolidin-1-ylbutan-1-one is C#CCCNC(CN)CC(=O)N1CCCC1.
What is the InChIKey of 4-amino-3-(but-3-ynylamino)-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is QYHGFRUIMAMAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-2-3-6-14-11(10-13)9-12(16)15-7-4-5-8-15/h1,11,14H,3-10,13H2.
What are the key properties of 4-amino-3-(but-3-ynylamino)-1-pyrrolidin-1-ylbutan-1-one?
4-amino-3-(but-3-ynylamino)-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 223.32 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(but-3-ynylamino)-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 116641104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).