tert-butyl 3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H23BrN2O5S — CID 18929097

IUPACtert-butyl 3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(CBr)CS(=O)C2C(NC(=O)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C20H23BrN2O5S/c1-20(2,3)28-19(26)16-13(10-21)11-29(27)18-15(17(25)23(16)18)22-14(24)9-12-7-5-4-6-8-12/h4-8,15,18H,9-11H2,1-3H3,(H,22,24)
InChIKeyFJJNRKHLRYUGJW-UHFFFAOYSA-N
MW483.38 g/mol
LogP1.64
Rot. Bonds5

About tert-butyl 3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl 3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18929097) has the molecular formula C20H23BrN2O5S and a molecular weight of 483.38 g/mol. Its IUPAC name is tert-butyl 3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID18929097
Molecular FormulaC20H23BrN2O5S
Molecular Weight483.38 g/mol
Exact Mass482.05
IUPAC Nametert-butyl 3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(CBr)CS(=O)C2C(NC(=O)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C20H23BrN2O5S/c1-20(2,3)28-19(26)16-13(10-21)11-29(27)18-15(17(25)23(16)18)22-14(24)9-12-7-5-4-6-8-12/h4-8,15,18H,9-11H2,1-3H3,(H,22,24)
InChIKeyFJJNRKHLRYUGJW-UHFFFAOYSA-N
XLogP1.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Cephalexin
CID 27447
Cephaloglycin
CID 19150
Cephalexin Monohydrate
CID 62921
Cephalosporin G
CID 68940
(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
(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
7-(2-Amino(phenyl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CID 2666
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
3-(acetyloxymethyl)-6-oxo-7-(2-phenylacetylamino)-2H,7H,7aH-azetidino[2,1-b]1, 3-thiazine-4-carboxylic acid
CID 4774845

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl 3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18929097) is tert-butyl 3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl 3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)C1=C(CBr)CS(=O)C2C(NC(=O)Cc3ccccc3)C(=O)N12.
What is the InChIKey of tert-butyl 3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is FJJNRKHLRYUGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5S/c1-20(2,3)28-19(26)16-13(10-21)11-29(27)18-15(17(25)23(16)18)22-14(24)9-12-7-5-4-6-8-12/h4-8,15,18H,9-11H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl 3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 483.38 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18929097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).