Basic information
- CAS
99901-01-6- Standard SMILES
COC(=O)CC[NH+]1CC1.O=C([O-])c1ccccc1- InChIKey
AAYZBNVRDPCMBF-UHFFFAOYSA-N- Molecular formula
- C13H17NO4
- Average molar mass
- 251.28 g/mol
- Monoisotopic mass
- 251.11575802
Names & identifiers
- Preferred name
- 1-aziridinepropionic acid, methyl ester, benzoate (salt)
- IUPAC
- methyl 3-(aziridin-1-ium-1-yl)propanoate benzoate
Names & synonyms
1-AZIRIDINEPROPIONIC ACID, METHYL ESTER, BENZOATE (salt)99901-01-61-Aziridinepropanoic acid, methyl ester, benzoate (salt)DTXSID20244303Propionic acid, 3-(1-aziridinyl)-, methyl ester, benzoate (salt)RefChem:227752DTXCID801667941-(3-METHOXY-3-OXOPROPYL)AZIRIDIN-1-IUM BENZOATE
Database identifiers
- CAS
99901-01-6- PubChem CID
- 57569
- DTXSID
DTXSID20244303
Properties
Computed structural properties
- Topological polar surface area
- 70.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 208
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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