beta-ALANINE, N-(HYDROXYMETHYL)-N-NITROSO-, METHYL ESTER, ACETATE

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Basic information

CAS: 70103-81-0
Standard SMILES: COC(=O)CCN(COC(C)=O)N=O
InChIKey: NOXABEWFXNGEIV-UHFFFAOYSA-N
Molecular formula: C7H12N2O5
Average molar mass: 204.18 g/mol
Monoisotopic mass: 204.07462148

Names & identifiers

Preferred name: beta-ALANINE, N-(HYDROXYMETHYL)-N-NITROSO-, METHYL ESTER, ACETATE
IUPAC: methyl 3-[acetyloxymethyl(nitroso)amino]propanoate

Names & synonyms

beta-ALANINE, N-(HYDROXYMETHYL)-N-NITROSO-, METHYL ESTER, ACETATE70103-81-0MceamnBRN 2263135N-(2-Methoxycarbonylethyl)-N-(acetoxymethyl)nitrosamineDTXSID50220392methyl 3-{[(acetyloxy)methyl](nitroso)amino}propanoate

Database identifiers

CAS: 70103-81-0
PubChem CID: 50977
DTXSID: DTXSID50220392

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 85.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 7
Heavy atoms: 14
Formal charge: 0
Complexity: 218

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Compound notes

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