ethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate

C9H15NO4 — CID 2851731

IUPACethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate
SMILESCCOC(=O)CN1CC1C(=O)OCC
InChIInChI=1S/C9H15NO4/c1-3-13-8(11)6-10-5-7(10)9(12)14-4-2/h7H,3-6H2,1-2H3
InChIKeyLKAQJPWUMRVFQG-UHFFFAOYSA-N
MW201.22 g/mol
LogP-0.20
Rot. Bonds5

About ethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate

ethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate (PubChem CID 2851731) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is ethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate
PubChem CID2851731
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nameethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate
SMILESCCOC(=O)CN1CC1C(=O)OCC
InChIInChI=1S/C9H15NO4/c1-3-13-8(11)6-10-5-7(10)9(12)14-4-2/h7H,3-6H2,1-2H3
InChIKeyLKAQJPWUMRVFQG-UHFFFAOYSA-N
XLogP-0.20
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-(trimethylsilylmethyl)prop-2-enyl]aziridine-2-carboxylate
CID 135041495
ethyl (2R)-1-(3-methoxy-3-oxopropyl)aziridine-2-carboxylate
CID 2053588
ethyl 1-(2-methoxyethyl)aziridine-2-carboxylate
CID 102511677
ethyl 1-(2-ethoxy-2-oxoethyl)-5-oxopyrrolidine-2-carboxylate
CID 85231054
ethyl 1-(3-ethoxy-3-oxopropyl)-4-hydroxypyrrolidine-2-carboxylate
CID 118992889
ethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate
CID 117009967
ethyl 2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]acetate
CID 124526616
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466
ethyl 2-[2-(aminomethyl)-4-methylpiperazin-1-yl]acetate
CID 80507351
ethyl (3S,4R)-1-(2-ethoxy-2-oxoethyl)-4-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 34175728
ethyl 2-[(2S)-2-ethylpiperidin-1-yl]acetate
CID 51697484
ethyl 4-amino-1-methylpyrrolidine-2-carboxylate
CID 20763173

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate?
The IUPAC name of ethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate (CID 2851731) is ethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate is CCOC(=O)CN1CC1C(=O)OCC.
What is the InChIKey of ethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate?
The InChIKey is LKAQJPWUMRVFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-13-8(11)6-10-5-7(10)9(12)14-4-2/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate?
ethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate has a molecular weight of 201.22 g/mol, XLogP of -0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate is sourced from PubChem (CID 2851731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).