1-[(2R)-2-(methylamino)pyrrolidin-1-yl]but-2-yn-1-one

C9H14N2O — CID 166968902

IUPAC1-[(2R)-2-(methylamino)pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@@H]1NC
InChIInChI=1S/C9H14N2O/c1-3-5-9(12)11-7-4-6-8(11)10-2/h8,10H,4,6-7H2,1-2H3/t8-/m1/s1
InChIKeyIYXKCVLIKNINEL-MRVPVSSYSA-N
MW166.22 g/mol
LogP0.18
Rot. Bonds1

About 1-[(2R)-2-(methylamino)pyrrolidin-1-yl]but-2-yn-1-one

1-[(2R)-2-(methylamino)pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 166968902) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-[(2R)-2-(methylamino)pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(methylamino)pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID166968902
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-[(2R)-2-(methylamino)pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@@H]1NC
InChIInChI=1S/C9H14N2O/c1-3-5-9(12)11-7-4-6-8(11)10-2/h8,10H,4,6-7H2,1-2H3/t8-/m1/s1
InChIKeyIYXKCVLIKNINEL-MRVPVSSYSA-N
XLogP0.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.18
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-[(2R)-2-(methylamino)pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(2R)-2-(methylamino)pyrrolidin-1-yl]but-2-yn-1-one (CID 166968902) is 1-[(2R)-2-(methylamino)pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(2R)-2-(methylamino)pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(2R)-2-(methylamino)pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@@H]1NC.
What is the InChIKey of 1-[(2R)-2-(methylamino)pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is IYXKCVLIKNINEL-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-3-5-9(12)11-7-4-6-8(11)10-2/h8,10H,4,6-7H2,1-2H3/t8-/m1/s1.
What are the key properties of 1-[(2R)-2-(methylamino)pyrrolidin-1-yl]but-2-yn-1-one?
1-[(2R)-2-(methylamino)pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 166.22 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(methylamino)pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 166968902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).