(6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C14H20BrNO3S — CID 57095244

IUPAC(6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCOC(C(=O)C(C)(C)C)C1=C(CBr)CS[C@H]2CC(=O)N12
InChIInChI=1S/C14H20BrNO3S/c1-14(2,3)13(18)12(19-4)11-8(6-15)7-20-10-5-9(17)16(10)11/h10,12H,5-7H2,1-4H3/t10-,12?/m0/s1
InChIKeyXHOGTEOBXDRTQI-NUHJPDEHSA-N
MW362.29 g/mol
LogP2.57
Rot. Bonds4

About (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

(6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 57095244) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID57095244
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Name(6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCOC(C(=O)C(C)(C)C)C1=C(CBr)CS[C@H]2CC(=O)N12
InChIInChI=1S/C14H20BrNO3S/c1-14(2,3)13(18)12(19-4)11-8(6-15)7-20-10-5-9(17)16(10)11/h10,12H,5-7H2,1-4H3/t10-,12?/m0/s1
InChIKeyXHOGTEOBXDRTQI-NUHJPDEHSA-N
XLogP2.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
cyclopropyl (6S)-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70057676
(6R)-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70165325
[(6R)-2-(3,3-dimethyl-2-oxobutoxy)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 70054436
bis(N,N-diethylethanamine);(6R)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 161406211
[(6R)-2-[[[(6R)-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl]methylcarbamoylamino]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl acetate
CID 22808288
3-(carbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-propan-2-ylpropan-2-amine
CID 175866003
1-ethoxycarbonyloxyethyl (6R)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70515746
2-[[(6S)-2-(3,3-dimethylbutanoyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]oxy]ethyl acetate
CID 57111873
benzhydryl 3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 141141909
3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 77380454
(5R)-3-(2,2-dimethylpropyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154414582

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 57095244) is (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is COC(C(=O)C(C)(C)C)C1=C(CBr)CS[C@H]2CC(=O)N12.
What is the InChIKey of (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is XHOGTEOBXDRTQI-NUHJPDEHSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-14(2,3)13(18)12(19-4)11-8(6-15)7-20-10-5-9(17)16(10)11/h10,12H,5-7H2,1-4H3/t10-,12?/m0/s1.
What are the key properties of (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
(6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 362.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(bromomethyl)-2-(1-methoxy-3,3-dimethyl-2-oxobutyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 57095244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).