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Molecule
Cefprozil
CAS: 92665-29-7 · C18H19N3O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92665-29-7
- Molecular Formula
- C18H19N3O5S
- Molecular Mass
- 389.43 g/mol
Identifiers
CAS Registry Number
92665-29-7
SMILES
CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
InChI Key
WDLWHQDACQUCJR-PBFPGSCMSA-N
InChI
InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1
Names and Synonyms
- Cefprozil Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1-propen-1-yl)-, (6R,7R)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[amino(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1-propenyl)-, [6R-[6α,7β(R*)]]- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-amino(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1-propenyl)-, (6R,7R)- Synonym
- (6R,7R)-7-[[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(1-propen-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Synonym
- BMY 28100 Synonym
- Cefprozil Synonym
- Procef Synonym
- Cefprozile Synonym
- Prozef Synonym
- Cefzil Synonym
- Cephprozyl Synonym
- Cefproxil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 389.43 g/mol | CAS Common Chemistry |
| 389.4330000000001 g/mol | RDKit | |
| 389.433 g/mol | RDKit | |
| 389.426 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=C(C=CC)CSC2N1C(=O)C2NC(=O)C(N)C3=CC=C(O)C=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WDLWHQDACQUCJR-PBFPGSCMSA-N | CAS Common Chemistry |
| Name | Cefprozil | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 136.45 Ų | RDKit |
| LogP | 1.5469999999999997 | RDKit |
| 1.547 | RDKit | |
| Molar Refractivity | 101.45480000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 389.104541708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 389.43 g/mol. Edit any field — others recompute live.
