methyl 3-(aziridin-1-ium-1-yl)propanoate

C6H12NO2+ — CID 59031865

IUPACmethyl 3-(aziridin-1-ium-1-yl)propanoate
SMILESCOC(=O)CC[NH+]1CC1
InChIInChI=1S/C6H11NO2/c1-9-6(8)2-3-7-4-5-7/h2-5H2,1H3/p+1
InChIKeyIKMSGGHCWBSOOO-UHFFFAOYSA-O
MW130.17 g/mol
LogP-1.55
Rot. Bonds3

About methyl 3-(aziridin-1-ium-1-yl)propanoate

methyl 3-(aziridin-1-ium-1-yl)propanoate (PubChem CID 59031865) has the molecular formula C6H12NO2+ and a molecular weight of 130.17 g/mol. Its IUPAC name is methyl 3-(aziridin-1-ium-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(aziridin-1-ium-1-yl)propanoate
PubChem CID59031865
Molecular FormulaC6H12NO2+
Molecular Weight130.17 g/mol
Exact Mass130.09
IUPAC Namemethyl 3-(aziridin-1-ium-1-yl)propanoate
SMILESCOC(=O)CC[NH+]1CC1
InChIInChI=1S/C6H11NO2/c1-9-6(8)2-3-7-4-5-7/h2-5H2,1H3/p+1
InChIKeyIKMSGGHCWBSOOO-UHFFFAOYSA-O
XLogP-1.55
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.17
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(methylamino)propanoate
CID 12414198
Methyl 3-[(propan-2-yl)amino]propanoate
CID 12774812
3-(Dimethylazaniumyl)propanoate
CID 25201408
Methyl 3-(1-aziridinyl)propionate
CID 14087
1-(3-Methoxy-3-oxopropyl)-1-methylaziridin-1-ium iodide
CID 3063131
Ethyl N-ethyl-beta-alaninate
CID 90223
Methyl N-ethyl-beta-alaninate
CID 76973
Methyl 3-(ethylamino)-2-methylpropanoate
CID 3889298
Methyl 3-(methylamino)propanoate hydrochloride
CID 12414199
N-Cyclopropyl-beta-alanine methyl ester
CID 13041902
Methyl 3-((3-methoxy-3-oxopropyl)amino)propanoate
CID 228222
Methyl 3-(propylamino)propanoate
CID 10630640

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aziridin-1-ium-1-yl)propanoate?
The IUPAC name of methyl 3-(aziridin-1-ium-1-yl)propanoate (CID 59031865) is methyl 3-(aziridin-1-ium-1-yl)propanoate.
What is the SMILES notation for methyl 3-(aziridin-1-ium-1-yl)propanoate?
The canonical SMILES for methyl 3-(aziridin-1-ium-1-yl)propanoate is COC(=O)CC[NH+]1CC1.
What is the InChIKey of methyl 3-(aziridin-1-ium-1-yl)propanoate?
The InChIKey is IKMSGGHCWBSOOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11NO2/c1-9-6(8)2-3-7-4-5-7/h2-5H2,1H3/p+1.
What are the key properties of methyl 3-(aziridin-1-ium-1-yl)propanoate?
methyl 3-(aziridin-1-ium-1-yl)propanoate has a molecular weight of 130.17 g/mol, XLogP of -1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aziridin-1-ium-1-yl)propanoate is sourced from PubChem (CID 59031865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).