2,2-dimethylpropanoyloxymethyl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H25F3N2O6S — CID 70350942

IUPAC2,2-dimethylpropanoyloxymethyl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)C1=C(/C=C/C(F)(F)F)CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C24H25F3N2O6S/c1-23(2,3)22(33)35-13-34-21(32)18-15(9-10-24(25,26)27)12-36-20-17(19(31)29(18)20)28-16(30)11-14-7-5-4-6-8-14/h4-10,17,20H,11-13H2,1-3H3,(H,28,30)/b10-9+/t17?,20-/m1/s1
InChIKeyMBPYZWIZGFPOMW-SMWGKAQDSA-N
MW526.53 g/mol
LogP3.09
Rot. Bonds7

About 2,2-dimethylpropanoyloxymethyl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70350942) has the molecular formula C24H25F3N2O6S and a molecular weight of 526.53 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70350942
Molecular FormulaC24H25F3N2O6S
Molecular Weight526.53 g/mol
Exact Mass526.14
IUPAC Name2,2-dimethylpropanoyloxymethyl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)C1=C(/C=C/C(F)(F)F)CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C24H25F3N2O6S/c1-23(2,3)22(33)35-13-34-21(32)18-15(9-10-24(25,26)27)12-36-20-17(19(31)29(18)20)28-16(30)11-14-7-5-4-6-8-14/h4-10,17,20H,11-13H2,1-3H3,(H,28,30)/b10-9+/t17?,20-/m1/s1
InChIKeyMBPYZWIZGFPOMW-SMWGKAQDSA-N
XLogP3.09
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanoyloxymethyl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

Cephalexin
CID 27447
Cephaloglycin
CID 19150
Cephalexin Monohydrate
CID 62921
(6R,7R)-7-[[(2R)-2-azaniumyl-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 6560168
Cephalosporin G
CID 68940
Cephalexin Hydrochloride
CID 62979
(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 194216
cefalexin HCl monohydrate
CID 62922
2,2,2-Trichloroethyl 3-methyl-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 2835862
3-Methyl-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2956817
3-Ethenyl-8-oxo-7-[(phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2957802
7-(2-Amino(phenyl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CID 2666

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70350942) is 2,2-dimethylpropanoyloxymethyl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)C1=C(/C=C/C(F)(F)F)CS[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N12.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is MBPYZWIZGFPOMW-SMWGKAQDSA-N. The full InChI is InChI=1S/C24H25F3N2O6S/c1-23(2,3)22(33)35-13-34-21(32)18-15(9-10-24(25,26)27)12-36-20-17(19(31)29(18)20)28-16(30)11-14-7-5-4-6-8-14/h4-10,17,20H,11-13H2,1-3H3,(H,28,30)/b10-9+/t17?,20-/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 526.53 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (6R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-3,3,3-trifluoroprop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70350942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).