methyl 2-(aziridin-1-yl)propanoate

C6H11NO2 — CID 12687889

IUPACmethyl 2-(aziridin-1-yl)propanoate
SMILESCOC(=O)C(C)N1CC1
InChIInChI=1S/C6H11NO2/c1-5(6(8)9-2)7-3-4-7/h5H,3-4H2,1-2H3
InChIKeyKZONSXSZCAIFAQ-UHFFFAOYSA-N
MW129.16 g/mol
LogP-0.14
Rot. Bonds2

About methyl 2-(aziridin-1-yl)propanoate

methyl 2-(aziridin-1-yl)propanoate (PubChem CID 12687889) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is methyl 2-(aziridin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(aziridin-1-yl)propanoate
PubChem CID12687889
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Namemethyl 2-(aziridin-1-yl)propanoate
SMILESCOC(=O)C(C)N1CC1
InChIInChI=1S/C6H11NO2/c1-5(6(8)9-2)7-3-4-7/h5H,3-4H2,1-2H3
InChIKeyKZONSXSZCAIFAQ-UHFFFAOYSA-N
XLogP-0.14
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-0.14
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 2-(aziridin-1-yl)propanoate?
The IUPAC name of methyl 2-(aziridin-1-yl)propanoate (CID 12687889) is methyl 2-(aziridin-1-yl)propanoate.
What is the SMILES notation for methyl 2-(aziridin-1-yl)propanoate?
The canonical SMILES for methyl 2-(aziridin-1-yl)propanoate is COC(=O)C(C)N1CC1.
What is the InChIKey of methyl 2-(aziridin-1-yl)propanoate?
The InChIKey is KZONSXSZCAIFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-5(6(8)9-2)7-3-4-7/h5H,3-4H2,1-2H3.
What are the key properties of methyl 2-(aziridin-1-yl)propanoate?
methyl 2-(aziridin-1-yl)propanoate has a molecular weight of 129.16 g/mol, XLogP of -0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aziridin-1-yl)propanoate is sourced from PubChem (CID 12687889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).