chempirical

p-Methoxybenzyl 7β-amino-3-(chloromethyl)-3-cephem-4-carboxylate hydrochloride

C16H18Cl2N2O4SCAS 113479-65-5405.29 g/mol

Open in Covalent MOL file
OOOClSH2NONHCl
AlkeneAlkyl halideAmideEsterEtherLactamPrimary amineSulfide

Properties

Molecular formula
C16H18Cl2N2O4S
Molar mass
405.29 g/mol
Exact mass
404.0364 Da
logP
1.90Crippen estimate
Polar surface area
81.9 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
5
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
113479-65-5
SMILES
COc1ccc(COC(=O)C2=C(CCl)CS[C@@H]3[C@H](N)C(=O)N23)cc1.Cl
InChIKey
LYIIGHOYDRRHAJ-XRZFDKQNSA-N
InChI
InChI=1S/C16H17ClN2O4S.ClH/c1-22-11-4-2-9(3-5-11)7-23-16(21)13-10(6-17)8-24-15-12(18)14(20)19(13)15;/h2-5,12,15H,6-8,18H2,1H3;1H/t12-,15-;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(chloromethyl)-8-oxo-, (4-methoxyphenyl)methyl ester, hydrochloride (1:1), (6R,7R)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(chloromethyl)-8-oxo-, (4-methoxyphenyl)methyl ester, monohydrochloride, (6R-trans)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-(chloromethyl)-8-oxo-, (4-methoxyphenyl)methyl ester, monohydrochloride, (6R,7R)-
  • 4-Methoxybenzyl 7β-amino-3-(chloromethyl)-3-cephem-4-carboxylate hydrochloride
  • 7-Amino-3-chloromethyl-3-cephem-4-carboxylic acid p-methoxybenzyl ester hydrochloride

Work with p-Methoxybenzyl 7β-amino-3-(chloromethyl)-3-cephem-4-carboxylate hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(4-Methoxyphenyl)methyl (6R,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate104146-10-363 % similar (6R,7R)-7-Amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid24701-69-739 % similar 7-Aca957-68-638 % similar (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid15690-38-735 % similar O-(4-Methoxybenzyl)hydroxylamine hydrochloride876-33-534 % similar 7-Aminodeacetoxycephalosporanic acid22252-43-334 % similar 7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid26395-99-334 % similar (6R,7R)-7-Amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid53994-69-734 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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