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(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
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
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)-
7-Phenylacetamido-3-(chloromethyl)-3-cephem-4-carboxylic acid p-methoxybenzyl ester
GCLE
4-Methoxybenzyl (6R,7R)-3-(chloromethyl)-8-oxo-7-(2-phenylacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
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)-
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)-
(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
Identifiers:
SMILES:
COc1ccc(COC(=O)C2=C(CCl)CS[C@@H]3[C@H](N=C(O)Cc4ccccc4)C(=O)N23)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 486.98 g/mol | CAS Common Chemistry |
| 486.97700000000015 g/mol | RDKit | |
| 486.101620516 g/mol | RDKit | |
| 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 |
| LogP | 3.7142000000000026 | RDKit |
| Molar Refractivity | 127.62580000000003 | RDKit |
