2-(1-methylpyrrolidin-1-ium-2-yl)ethyl 2-iodopropanoate

C10H19INO2+ — CID 162509507

IUPAC2-(1-methylpyrrolidin-1-ium-2-yl)ethyl 2-iodopropanoate
SMILESCC(I)C(=O)OCCC1CCC[NH+]1C
InChIInChI=1S/C10H18INO2/c1-8(11)10(13)14-7-5-9-4-3-6-12(9)2/h8-9H,3-7H2,1-2H3/p+1
InChIKeyGOLLYEDYDXEPBZ-UHFFFAOYSA-O
MW312.17 g/mol
LogP0.42
Rot. Bonds4

About 2-(1-methylpyrrolidin-1-ium-2-yl)ethyl 2-iodopropanoate

2-(1-methylpyrrolidin-1-ium-2-yl)ethyl 2-iodopropanoate (PubChem CID 162509507) has the molecular formula C10H19INO2+ and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-(1-methylpyrrolidin-1-ium-2-yl)ethyl 2-iodopropanoate.

Molecular Properties

Compound Name2-(1-methylpyrrolidin-1-ium-2-yl)ethyl 2-iodopropanoate
PubChem CID162509507
Molecular FormulaC10H19INO2+
Molecular Weight312.17 g/mol
Exact Mass312.05
IUPAC Name2-(1-methylpyrrolidin-1-ium-2-yl)ethyl 2-iodopropanoate
SMILESCC(I)C(=O)OCCC1CCC[NH+]1C
InChIInChI=1S/C10H18INO2/c1-8(11)10(13)14-7-5-9-4-3-6-12(9)2/h8-9H,3-7H2,1-2H3/p+1
InChIKeyGOLLYEDYDXEPBZ-UHFFFAOYSA-O
XLogP0.42
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexylethyl 2-iodopropanoate
CID 155660085
2-cyclohexylethyl 2-iodopentanoate
CID 155659907
2-butyl-1-methylpiperidin-1-ium acetate
CID 171570799
1-[(2S)-1-methylpiperidin-1-ium-2-yl]propan-2-one
CID 6946847
2-(1-methylpiperidin-1-ium-1-yl)-1-[4-[3-(1-methylpiperidin-1-ium-2-yl)propanoyl]piperazin-1-yl]propan-1-one diiodide
CID 56843920
bis(2-methylpropyl) 2-(2-cyclohexylethyl)propanedioate
CID 118088621
2-cyclopropylethyl 2-amino-3-methylpentanoate
CID 106202709
2-cyclopropylethyl (2S,3S)-2-amino-3-methylpentanoate
CID 106202505
2-cyclopentylethyl methyl carbonate
CID 66771150
2-cyclopropylethyl 2-amino-4-methoxybutanoate
CID 106202740
2-butyl-1-methylpiperidin-1-ium chloride
CID 171571001
2-cyclopropylethyl 2-aminobutanoate
CID 106202655

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrolidin-1-ium-2-yl)ethyl 2-iodopropanoate?
The IUPAC name of 2-(1-methylpyrrolidin-1-ium-2-yl)ethyl 2-iodopropanoate (CID 162509507) is 2-(1-methylpyrrolidin-1-ium-2-yl)ethyl 2-iodopropanoate.
What is the SMILES notation for 2-(1-methylpyrrolidin-1-ium-2-yl)ethyl 2-iodopropanoate?
The canonical SMILES for 2-(1-methylpyrrolidin-1-ium-2-yl)ethyl 2-iodopropanoate is CC(I)C(=O)OCCC1CCC[NH+]1C.
What is the InChIKey of 2-(1-methylpyrrolidin-1-ium-2-yl)ethyl 2-iodopropanoate?
The InChIKey is GOLLYEDYDXEPBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18INO2/c1-8(11)10(13)14-7-5-9-4-3-6-12(9)2/h8-9H,3-7H2,1-2H3/p+1.
What are the key properties of 2-(1-methylpyrrolidin-1-ium-2-yl)ethyl 2-iodopropanoate?
2-(1-methylpyrrolidin-1-ium-2-yl)ethyl 2-iodopropanoate has a molecular weight of 312.17 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrolidin-1-ium-2-yl)ethyl 2-iodopropanoate is sourced from PubChem (CID 162509507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).