Carbapenem
Basic information
- CAS
78854-41-8- Standard SMILES
O=C(O)C1=CC[C@@H]2CC(=O)N12- InChIKey
BSIMZHVOQZIAOY-SCSAIBSYSA-N- Molecular formula
- C7H7NO3
- Average molar mass
- 153.14 g/mol
- Monoisotopic mass
- 153.04259309
Overview
1-carbapenem-3-carboxylic acid is a carbapenemcarboxylic acid that is the 3-carboxy derivative of 2,3-didehydro-1-carbapenam. It is a carbapenemcarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (5R)-carbapenem-3-carboxylate.
Names & identifiers
- Preferred name
- Carbapenem
- IUPAC
- (5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
- English name
- 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid,7-oxo-,(5R)-(9CI)
- Molecular formula
- C7H7NO3
- Molecular weight
- 153.14
Names & synonyms
(5R)-carbapenemSQ-27860Antibiotic tan 458Carbapenem, (5r)-GL970841YSRefChem:10811422,3-didehydro-1-carbapenam83200-96-8CarbapenemCHEBI:46765Carbapenem-3-carboxylic acid(5R)-Carbapenem-3-carboxylic acid
Show more names
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 7-oxo-, (5R)-1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylicacid,7-oxo-,(5R)-(9CI)
78854-41-8Antibiotic TAN(5R)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid1-carbapenem-3-carboxylic acidUNII-GL970841YSSQ 278601-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 7-oxo-SQ 27,860
Database identifiers
- CAS
78854-41-8- PubChem CID
- 441133
- DTXSID
DTXSID401192165- ChEMBL
CHEMBL1240705- ChEBI
CHEBI:615- UNII
- GL970841YS
- Nikkaji
- J1.466.424F
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Boiling point
- 425.2 · 425.2±24.0 °C(Predicted)
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- pka
- 4.39 · 4.39±0.20(Predicted)
- FDA UNII
- 970841 YS · GL970841YS
Chemistry & industry
Additional notes
DefinitionChEBI: 1-carbapenem-3-carboxylic acid is a carbapenemcarboxylic acid that is the 3-carboxy derivative of 2,3-didehydro-1-carbapenam. It is a carbapenemcarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (5R)-carbapenem-3-carboxylate.
Related reactions
0 records
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Compound notes
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