2-amino-1-(1-methyl-2-propanoylpyrrolidin-1-ium-1-yl)propan-1-one

C11H21N2O2+ — CID 123224808

IUPAC2-amino-1-(1-methyl-2-propanoylpyrrolidin-1-ium-1-yl)propan-1-one
SMILESCCC(=O)C1CCC[N+]1(C)C(=O)C(C)N
InChIInChI=1S/C11H21N2O2/c1-4-10(14)9-6-5-7-13(9,3)11(15)8(2)12/h8-9H,4-7,12H2,1-3H3/q+1
InChIKeyBJSMDSAFVYGQPT-UHFFFAOYSA-N
MW213.30 g/mol
LogP0.45
Rot. Bonds3

About 2-amino-1-(1-methyl-2-propanoylpyrrolidin-1-ium-1-yl)propan-1-one

2-amino-1-(1-methyl-2-propanoylpyrrolidin-1-ium-1-yl)propan-1-one (PubChem CID 123224808) has the molecular formula C11H21N2O2+ and a molecular weight of 213.30 g/mol. Its IUPAC name is 2-amino-1-(1-methyl-2-propanoylpyrrolidin-1-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name2-amino-1-(1-methyl-2-propanoylpyrrolidin-1-ium-1-yl)propan-1-one
PubChem CID123224808
Molecular FormulaC11H21N2O2+
Molecular Weight213.30 g/mol
Exact Mass213.16
IUPAC Name2-amino-1-(1-methyl-2-propanoylpyrrolidin-1-ium-1-yl)propan-1-one
SMILESCCC(=O)C1CCC[N+]1(C)C(=O)C(C)N
InChIInChI=1S/C11H21N2O2/c1-4-10(14)9-6-5-7-13(9,3)11(15)8(2)12/h8-9H,4-7,12H2,1-3H3/q+1
InChIKeyBJSMDSAFVYGQPT-UHFFFAOYSA-N
XLogP0.45
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1-methyl-2-propanoylpyrrolidin-1-ium-1-yl)propan-1-one?
The IUPAC name of 2-amino-1-(1-methyl-2-propanoylpyrrolidin-1-ium-1-yl)propan-1-one (CID 123224808) is 2-amino-1-(1-methyl-2-propanoylpyrrolidin-1-ium-1-yl)propan-1-one.
What is the SMILES notation for 2-amino-1-(1-methyl-2-propanoylpyrrolidin-1-ium-1-yl)propan-1-one?
The canonical SMILES for 2-amino-1-(1-methyl-2-propanoylpyrrolidin-1-ium-1-yl)propan-1-one is CCC(=O)C1CCC[N+]1(C)C(=O)C(C)N.
What is the InChIKey of 2-amino-1-(1-methyl-2-propanoylpyrrolidin-1-ium-1-yl)propan-1-one?
The InChIKey is BJSMDSAFVYGQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2O2/c1-4-10(14)9-6-5-7-13(9,3)11(15)8(2)12/h8-9H,4-7,12H2,1-3H3/q+1.
What are the key properties of 2-amino-1-(1-methyl-2-propanoylpyrrolidin-1-ium-1-yl)propan-1-one?
2-amino-1-(1-methyl-2-propanoylpyrrolidin-1-ium-1-yl)propan-1-one has a molecular weight of 213.30 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1-methyl-2-propanoylpyrrolidin-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 123224808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).