(R,R)-7-Amino-3-(1-methylpyrrolidinio)methyl-3-cephem-4-carboxylate hcl

C₁₃H₂₀ClN₃O₃SCAS 780810-20-0333.83 g/mol

Open in Covalent MOL file

Alkene Amide Carboxylic acid Lactam Primary amine Quaternary ammonium Sulfide

Properties

Molecular formula: C₁₃H₂₀ClN₃O₃S
Molar mass: 333.83 g/mol
Exact mass: 333.0914 Da
logP: -1.10Crippen estimate
Polar surface area: 86.5 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

780810-20-0

SMILES

C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)N)SC2)C(=O)[O-].Cl

InChIKey

UVKYDOZUOXJZSR-UHFFFAOYSA-N

InChI

InChI=1S/C13H19N3O3S.ClH/c1-16(4-2-3-5-16)6-8-7-20-12-9(14)11(17)15(12)10(8)13(18)19;/h9,12H,2-7,14H2,1H3;1H

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Work with (R,R)-7-Amino-3-(1-methylpyrrolidinio)methyl-3-cephem-4-carboxylate hcl

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

Cefepime dihydrochloride monohydrate123171-59-547 % similar Cefepime88040-23-745 % similar 7-Act131257-07-343 % similar 4-[2-((6R,7R)-7-Amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-ylsulfanyl)thiazole-4-yl]-1-methyl-pyridiniumchloride monohydrochloride400827-64-743 % similar (6R-Trans)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid15690-38-741 % similar (6R,7R)-7-Amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid24701-69-740 % similar 7-Aminodeacetoxycephalosporanic acid22252-43-339 % similar 7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid26395-99-339 % similar

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

Elsewhere

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