methyl 2-(aziridin-1-yl)acetate

C5H9NO2 — CID 26865

IUPACmethyl 2-(aziridin-1-yl)acetate
SMILESCOC(=O)CN1CC1
InChIInChI=1S/C5H9NO2/c1-8-5(7)4-6-2-3-6/h2-4H2,1H3
InChIKeyVWCXRUKYXADUBM-UHFFFAOYSA-N
MW115.13 g/mol
LogP-0.52
Rot. Bonds2

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

methyl 2-(aziridin-1-yl)acetate (PubChem CID 26865) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is methyl 2-(aziridin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(aziridin-1-yl)acetate
PubChem CID26865
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Namemethyl 2-(aziridin-1-yl)acetate
SMILESCOC(=O)CN1CC1
InChIInChI=1S/C5H9NO2/c1-8-5(7)4-6-2-3-6/h2-4H2,1H3
InChIKeyVWCXRUKYXADUBM-UHFFFAOYSA-N
XLogP-0.52
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 5-0.52
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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Related Compounds

Glycine, N,N-dimethyl-, methyl ester
CID 81569
N,N-Diethylglycine Methyl Ester
CID 559451
2-Methoxy-N,N,N-trimethyl-2-oxoethan-1-aminium bromide
CID 26610
Methyl 2-[(2-methoxy-2-oxoethyl)(methyl)amino]acetate
CID 12770583
Ammonium, (carboxymethyl)trimethyl-, iodide, methyl ester
CID 30906
Aziridinium, 1-(2-(acetyloxy)ethyl)-1-methyl-, chloride (1:1)
CID 37574
Trimethyl 2,2',2''-nitrilotriacetate
CID 14440960
1-Methoxycarbonylethylaziridine
CID 12687889
Methyl 2-[ethyl(methyl)amino]acetate
CID 22087921
2-Methoxy-2-oxoethyltrimethylaminium
CID 26611
2-(Aziridin-1-yl)ethyl acetate
CID 243133
Acetylcholine mustard aziridinium
CID 37575

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aziridin-1-yl)acetate?
The IUPAC name of methyl 2-(aziridin-1-yl)acetate (CID 26865) is methyl 2-(aziridin-1-yl)acetate.
What is the SMILES notation for methyl 2-(aziridin-1-yl)acetate?
The canonical SMILES for methyl 2-(aziridin-1-yl)acetate is COC(=O)CN1CC1.
What is the InChIKey of methyl 2-(aziridin-1-yl)acetate?
The InChIKey is VWCXRUKYXADUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2/c1-8-5(7)4-6-2-3-6/h2-4H2,1H3.
What are the key properties of methyl 2-(aziridin-1-yl)acetate?
methyl 2-(aziridin-1-yl)acetate has a molecular weight of 115.13 g/mol, XLogP of -0.52, 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)acetate is sourced from PubChem (CID 26865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).