(6S)-3-(bromomethyl)-2-(2,2-dimethylpropanoyl)-7-(methoxymethyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C14H20BrNO5S — CID 67787346

IUPAC(6S)-3-(bromomethyl)-2-(2,2-dimethylpropanoyl)-7-(methoxymethyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCOCC1C(=O)N2C(C(=O)C(C)(C)C)=C(CBr)CS(=O)(=O)[C@@H]12
InChIInChI=1S/C14H20BrNO5S/c1-14(2,3)11(17)10-8(5-15)7-22(19,20)13-9(6-21-4)12(18)16(10)13/h9,13H,5-7H2,1-4H3/t9?,13-/m0/s1
InChIKeyNZNRYILMOQAZMH-NCWAPJAISA-N
MW394.29 g/mol
LogP1.11
Rot. Bonds4

About (6S)-3-(bromomethyl)-2-(2,2-dimethylpropanoyl)-7-(methoxymethyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6S)-3-(bromomethyl)-2-(2,2-dimethylpropanoyl)-7-(methoxymethyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 67787346) has the molecular formula C14H20BrNO5S and a molecular weight of 394.29 g/mol. Its IUPAC name is (6S)-3-(bromomethyl)-2-(2,2-dimethylpropanoyl)-7-(methoxymethyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6S)-3-(bromomethyl)-2-(2,2-dimethylpropanoyl)-7-(methoxymethyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID67787346
Molecular FormulaC14H20BrNO5S
Molecular Weight394.29 g/mol
Exact Mass393.02
IUPAC Name(6S)-3-(bromomethyl)-2-(2,2-dimethylpropanoyl)-7-(methoxymethyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCOCC1C(=O)N2C(C(=O)C(C)(C)C)=C(CBr)CS(=O)(=O)[C@@H]12
InChIInChI=1S/C14H20BrNO5S/c1-14(2,3)11(17)10-8(5-15)7-22(19,20)13-9(6-21-4)12(18)16(10)13/h9,13H,5-7H2,1-4H3/t9?,13-/m0/s1
InChIKeyNZNRYILMOQAZMH-NCWAPJAISA-N
XLogP1.11
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-3-(bromomethyl)-2-(2,2-dimethylpropanoyl)-7-(methoxymethyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one with MolForge

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Related Compounds

methyl (6R)-3-(bromomethyl)-7-(methoxycarbonylamino)-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22295835
(6S)-7-amino-2-(2,2-dimethylpropanoyl)-3-methyl-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 67770651
(6R,7R)-7-amino-2-(2,2-dimethylpropanoyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 70073337
(6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 22868154
3-(acetyloxymethyl)-7-chloro-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14609499
[(6S)-2-carbamoyl-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 54277597
[(4R,6R,7S)-4-bromo-2-(2,2-dimethylpropanoyl)-7-methoxy-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 10252562
tert-butyl 2-[[(7S)-3-(acetyloxymethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl]-methylamino]acetate
CID 22845015
(6R,7S)-3-(benzoylsulfanylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 162515548
tert-butyl (7R)-7-methoxy-5,5,8-trioxo-3-(phenylsulfanylmethyl)-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67823435
tert-butyl 3-(benzenesulfinylmethyl)-7-methoxy-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14760352
(6S,7S)-7-chloro-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22848771

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(bromomethyl)-2-(2,2-dimethylpropanoyl)-7-(methoxymethyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (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) is (6S)-3-(bromomethyl)-2-(2,2-dimethylpropanoyl)-7-(methoxymethyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6S)-3-(bromomethyl)-2-(2,2-dimethylpropanoyl)-7-(methoxymethyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6S)-3-(bromomethyl)-2-(2,2-dimethylpropanoyl)-7-(methoxymethyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is COCC1C(=O)N2C(C(=O)C(C)(C)C)=C(CBr)CS(=O)(=O)[C@@H]12.
What is the InChIKey of (6S)-3-(bromomethyl)-2-(2,2-dimethylpropanoyl)-7-(methoxymethyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is NZNRYILMOQAZMH-NCWAPJAISA-N. The full InChI is InChI=1S/C14H20BrNO5S/c1-14(2,3)11(17)10-8(5-15)7-22(19,20)13-9(6-21-4)12(18)16(10)13/h9,13H,5-7H2,1-4H3/t9?,13-/m0/s1.
What are the key properties of (6S)-3-(bromomethyl)-2-(2,2-dimethylpropanoyl)-7-(methoxymethyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6S)-3-(bromomethyl)-2-(2,2-dimethylpropanoyl)-7-(methoxymethyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 394.29 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(bromomethyl)-2-(2,2-dimethylpropanoyl)-7-(methoxymethyl)-5,5-dioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 67787346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).