methyl 3-(aziridin-1-yl)propanoate

C6H11NO2 — CID 14087

IUPACmethyl 3-(aziridin-1-yl)propanoate
SMILESCOC(=O)CCN1CC1
InChIInChI=1S/C6H11NO2/c1-9-6(8)2-3-7-4-5-7/h2-5H2,1H3
InChIKeyIKMSGGHCWBSOOO-UHFFFAOYSA-N
MW129.16 g/mol
LogP-0.13
Rot. Bonds3

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

methyl 3-(aziridin-1-yl)propanoate (PubChem CID 14087) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is methyl 3-(aziridin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(aziridin-1-yl)propanoate
PubChem CID14087
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Namemethyl 3-(aziridin-1-yl)propanoate
SMILESCOC(=O)CCN1CC1
InChIInChI=1S/C6H11NO2/c1-9-6(8)2-3-7-4-5-7/h2-5H2,1H3
InChIKeyIKMSGGHCWBSOOO-UHFFFAOYSA-N
XLogP-0.13
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(aziridin-1-yl)propanoate?
The IUPAC name of methyl 3-(aziridin-1-yl)propanoate (CID 14087) is methyl 3-(aziridin-1-yl)propanoate.
What is the SMILES notation for methyl 3-(aziridin-1-yl)propanoate?
The canonical SMILES for methyl 3-(aziridin-1-yl)propanoate is COC(=O)CCN1CC1.
What is the InChIKey of methyl 3-(aziridin-1-yl)propanoate?
The InChIKey is IKMSGGHCWBSOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-9-6(8)2-3-7-4-5-7/h2-5H2,1H3.
What are the key properties of methyl 3-(aziridin-1-yl)propanoate?
methyl 3-(aziridin-1-yl)propanoate has a molecular weight of 129.16 g/mol, XLogP of -0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aziridin-1-yl)propanoate is sourced from PubChem (CID 14087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).