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Molecule
(4-Methoxyphenyl)Methyl (6R,7R)-3-(Chloromethyl)-8-Oxo-7-[(2-Phenylacetyl)Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate
CAS: 104146-10-3 · C24H23ClN2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104146-10-3
- Molecular Formula
- C24H23ClN2O5S
- Molecular Mass
- 486.98 g/mol
Identifiers
CAS Registry Number
104146-10-3
SMILES
COc1ccc(COC(=O)C2=C(CCl)CS[C@@H]3[C@H](N=C(O)Cc4ccccc4)C(=O)N23)cc1
InChI Key
KFCMZNUGNLCSJQ-NFBKMPQASA-N
InChI
InChI=1S/C24H23ClN2O5S/c1-31-18-9-7-16(8-10-18)13-32-24(30)21-17(12-25)14-33-23-20(22(29)27(21)23)26-19(28)11-15-5-3-2-4-6-15/h2-10,20,23H,11-14H2,1H3,(H,26,28)/t20-,23-/m1/s1
Names and Synonyms
- (4-Methoxyphenyl)Methyl (6R,7R)-3-(Chloromethyl)-8-Oxo-7-[(2-Phenylacetyl)Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate Systematic Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-, (4-methoxyphenyl)methyl ester, (6R,7R)- Synonym
- 7-Phenylacetamido-3-(chloromethyl)-3-cephem-4-carboxylic acid p-methoxybenzyl ester Synonym
- GCLE Synonym
- 4-Methoxybenzyl (6R,7R)-3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-(chloromethyl)-8-oxo-7-[(phenylacetyl)amino]-, (4-methoxyphenyl)methyl ester, (6R-trans)- Synonym
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-(chloromethyl)-8-oxo-7-[(phenylacetyl)amino]-, (4-methoxyphenyl)methyl ester, (6R,7R)- Synonym
- (4-Methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 486.98 g/mol | CAS Common Chemistry |
| 486.97700000000015 g/mol | RDKit | |
| 486.977 g/mol | RDKit | |
| 486.967 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC1=CC=C(OC)C=C1)C2=C(CCl)CSC3N2C(=O)C3NC(=O)CC=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H23ClN2O5S/c1-31-18-9-7-16(8-10-18)13-32-24(30)21-17(12-25)14-33-23-20(22(29)27(21)23)26-19(28)11-15-5-3-2-4-6-15/h2-10,20,23H,11-14H2,1H3,(H,26,28)/t20-,23-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KFCMZNUGNLCSJQ-NFBKMPQASA-N | CAS Common Chemistry |
| Name | (4-Methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.42999999999999 Ų | RDKit |
| 88.43 Ų | RDKit | |
| LogP | 3.7142000000000026 | RDKit |
| 3.7142 | RDKit | |
| Molar Refractivity | 127.62580000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 486.101620516 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 |
|---|
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 = 486.98 g/mol. Edit any field — others recompute live.
