1-(2,2-dimethylpyrrolidin-1-yl)-2-(prop-2-ynylamino)ethanone

C11H18N2O — CID 79271799

IUPAC1-(2,2-dimethylpyrrolidin-1-yl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)N1CCCC1(C)C
InChIInChI=1S/C11H18N2O/c1-4-7-12-9-10(14)13-8-5-6-11(13,2)3/h1,12H,5-9H2,2-3H3
InChIKeyLBUGIFPBSLJQKY-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.61
Rot. Bonds3

About 1-(2,2-dimethylpyrrolidin-1-yl)-2-(prop-2-ynylamino)ethanone

1-(2,2-dimethylpyrrolidin-1-yl)-2-(prop-2-ynylamino)ethanone (PubChem CID 79271799) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-(2,2-dimethylpyrrolidin-1-yl)-2-(prop-2-ynylamino)ethanone.

Molecular Properties

Compound Name1-(2,2-dimethylpyrrolidin-1-yl)-2-(prop-2-ynylamino)ethanone
PubChem CID79271799
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-(2,2-dimethylpyrrolidin-1-yl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)N1CCCC1(C)C
InChIInChI=1S/C11H18N2O/c1-4-7-12-9-10(14)13-8-5-6-11(13,2)3/h1,12H,5-9H2,2-3H3
InChIKeyLBUGIFPBSLJQKY-UHFFFAOYSA-N
XLogP0.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(2,2-dimethylpyrrolidin-1-yl)-2-(prop-2-ynylamino)ethanone?
The IUPAC name of 1-(2,2-dimethylpyrrolidin-1-yl)-2-(prop-2-ynylamino)ethanone (CID 79271799) is 1-(2,2-dimethylpyrrolidin-1-yl)-2-(prop-2-ynylamino)ethanone.
What is the SMILES notation for 1-(2,2-dimethylpyrrolidin-1-yl)-2-(prop-2-ynylamino)ethanone?
The canonical SMILES for 1-(2,2-dimethylpyrrolidin-1-yl)-2-(prop-2-ynylamino)ethanone is C#CCNCC(=O)N1CCCC1(C)C.
What is the InChIKey of 1-(2,2-dimethylpyrrolidin-1-yl)-2-(prop-2-ynylamino)ethanone?
The InChIKey is LBUGIFPBSLJQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-4-7-12-9-10(14)13-8-5-6-11(13,2)3/h1,12H,5-9H2,2-3H3.
What are the key properties of 1-(2,2-dimethylpyrrolidin-1-yl)-2-(prop-2-ynylamino)ethanone?
1-(2,2-dimethylpyrrolidin-1-yl)-2-(prop-2-ynylamino)ethanone has a molecular weight of 194.28 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpyrrolidin-1-yl)-2-(prop-2-ynylamino)ethanone is sourced from PubChem (CID 79271799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).