Methyl-penicillanate
Basic information
- CAS
4027-61-6- Standard SMILES
COC(=O)[C@@H]1N2C(=O)C[C@H]2SC1(C)C- InChIKey
DJANLSNABDFZLA-RQJHMYQMSA-N- Molecular formula
- C9H13NO3S
- Average molar mass
- 215.27 g/mol
- Monoisotopic mass
- 215.06161445
Names & identifiers
- Preferred name
- Methyl-penicillanate
- IUPAC
- methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Names & synonyms
Methyl-penicillanateMethyl penicillanateN7HF84OJLUPenicillanic acid methyl esterUNII-N7HF84OJLU4027-61-64-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, methyl ester, (2S,5R)-4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-, methyl ester, (2S-cis)-SCHEMBL10815764SCHEMBL10969819DTXSID201133254Q27896773
Show more names
methyl (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Database identifiers
- CAS
4027-61-6- PubChem CID
- 12914554
- DTXSID
DTXSID201133254- UNII
- N7HF84OJLU
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 71.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 302
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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