methyl (6R)-3-(bromomethyl)-7-(methoxycarbonylamino)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C11H13BrN2O7S — CID 22295835

IUPACmethyl (6R)-3-(bromomethyl)-7-(methoxycarbonylamino)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)NC1C(=O)N2C(C(=O)OC)=C(CBr)CS(=O)(=O)[C@H]12
InChIInChI=1S/C11H13BrN2O7S/c1-20-10(16)7-5(3-12)4-22(18,19)9-6(8(15)14(7)9)13-11(17)21-2/h6,9H,3-4H2,1-2H3,(H,13,17)/t6?,9-/m1/s1
InChIKeyDDONQQPECGSUOG-IOJJLOCKSA-N
MW397.20 g/mol
LogP-0.87
Rot. Bonds3

About methyl (6R)-3-(bromomethyl)-7-(methoxycarbonylamino)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6R)-3-(bromomethyl)-7-(methoxycarbonylamino)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22295835) has the molecular formula C11H13BrN2O7S and a molecular weight of 397.20 g/mol. Its IUPAC name is methyl (6R)-3-(bromomethyl)-7-(methoxycarbonylamino)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-(bromomethyl)-7-(methoxycarbonylamino)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID22295835
Molecular FormulaC11H13BrN2O7S
Molecular Weight397.20 g/mol
Exact Mass395.96
IUPAC Namemethyl (6R)-3-(bromomethyl)-7-(methoxycarbonylamino)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)NC1C(=O)N2C(C(=O)OC)=C(CBr)CS(=O)(=O)[C@H]12
InChIInChI=1S/C11H13BrN2O7S/c1-20-10(16)7-5(3-12)4-22(18,19)9-6(8(15)14(7)9)13-11(17)21-2/h6,9H,3-4H2,1-2H3,(H,13,17)/t6?,9-/m1/s1
InChIKeyDDONQQPECGSUOG-IOJJLOCKSA-N
XLogP-0.87
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.20
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (6R)-3-(bromomethyl)-7-(methoxycarbonylamino)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(6S)-3-(bromomethyl)-2-(2,2-dimethylpropanoyl)-7-(methoxymethyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 67787346
(4-methoxyphenyl)methyl (6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-phenylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22827010
(7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2,2,2-trifluoroacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57218733
methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69008022
potassium (6S,7S)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23710923
lithium (6S,7S)-3-(acetyloxymethyl)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23665303
tert-butyl (6R,7R)-7-[[2-[3,5-bis[2-[[(6R,7R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxoethoxy]phenoxy]acetyl]amino]-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10510471
(6S,7S)-3-(hydroxymethyl)-5,5,8-trioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22827060
sodium (6S,7S)-3-(acetyloxymethyl)-5,5,8-trioxo-7-[(2-phenoxyacetyl)amino]-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23710935
benzhydryl (6S)-3-(bromomethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22848775
sodium (6S,7S)-7-[[2-(furan-2-yl)acetyl]amino]-3-(hydroxymethyl)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23665322
methyl 3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12896764

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-(bromomethyl)-7-(methoxycarbonylamino)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (6R)-3-(bromomethyl)-7-(methoxycarbonylamino)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22295835) is methyl (6R)-3-(bromomethyl)-7-(methoxycarbonylamino)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (6R)-3-(bromomethyl)-7-(methoxycarbonylamino)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (6R)-3-(bromomethyl)-7-(methoxycarbonylamino)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)NC1C(=O)N2C(C(=O)OC)=C(CBr)CS(=O)(=O)[C@H]12.
What is the InChIKey of methyl (6R)-3-(bromomethyl)-7-(methoxycarbonylamino)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is DDONQQPECGSUOG-IOJJLOCKSA-N. The full InChI is InChI=1S/C11H13BrN2O7S/c1-20-10(16)7-5(3-12)4-22(18,19)9-6(8(15)14(7)9)13-11(17)21-2/h6,9H,3-4H2,1-2H3,(H,13,17)/t6?,9-/m1/s1.
What are the key properties of methyl (6R)-3-(bromomethyl)-7-(methoxycarbonylamino)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
methyl (6R)-3-(bromomethyl)-7-(methoxycarbonylamino)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 397.20 g/mol, XLogP of -0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-(bromomethyl)-7-(methoxycarbonylamino)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22295835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).