chempirical

(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

C24H23ClN2O5SCAS 104146-10-3486.97 g/mol

Open in Covalent MOL file
OOOClSNHOON
AlcoholAmideEsterHalogenSulfide

Properties

Molecular formula
C24H23ClN2O5S
Molar mass
486.97 g/mol
Exact mass
486.1016 Da
logP
3.71Crippen estimate
Polar surface area
88.4 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
8

Identifiers

CAS 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
InChIKey
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

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Names and synonyms

6 names
  • 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)-

Work with (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

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Elsewhere

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