methyl (2S,3R,5R,6S)-6-bromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C9H11BrClNO3S — CID 122195985

IUPACmethyl (2S,3R,5R,6S)-6-bromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1N2C(=O)[C@H](Br)[C@H]2S[C@@]1(C)CCl
InChIInChI=1S/C9H11BrClNO3S/c1-9(3-11)5(8(14)15-2)12-6(13)4(10)7(12)16-9/h4-5,7H,3H2,1-2H3/t4-,5-,7+,9-/m0/s1
InChIKeyFDTDXIORZYVLHT-PGLSMWOHSA-N
MW328.62 g/mol
LogP1.20
Rot. Bonds2

About methyl (2S,3R,5R,6S)-6-bromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

methyl (2S,3R,5R,6S)-6-bromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 122195985) has the molecular formula C9H11BrClNO3S and a molecular weight of 328.62 g/mol. Its IUPAC name is methyl (2S,3R,5R,6S)-6-bromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,5R,6S)-6-bromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID122195985
Molecular FormulaC9H11BrClNO3S
Molecular Weight328.62 g/mol
Exact Mass326.93
IUPAC Namemethyl (2S,3R,5R,6S)-6-bromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1N2C(=O)[C@H](Br)[C@H]2S[C@@]1(C)CCl
InChIInChI=1S/C9H11BrClNO3S/c1-9(3-11)5(8(14)15-2)12-6(13)4(10)7(12)16-9/h4-5,7H,3H2,1-2H3/t4-,5-,7+,9-/m0/s1
InChIKeyFDTDXIORZYVLHT-PGLSMWOHSA-N
XLogP1.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.62
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,5R,6S)-6-bromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (2S,3R,5R,6S)-6-bromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 122195985) is methyl (2S,3R,5R,6S)-6-bromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,5R,6S)-6-bromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,5R,6S)-6-bromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)[C@@H]1N2C(=O)[C@H](Br)[C@H]2S[C@@]1(C)CCl.
What is the InChIKey of methyl (2S,3R,5R,6S)-6-bromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is FDTDXIORZYVLHT-PGLSMWOHSA-N. The full InChI is InChI=1S/C9H11BrClNO3S/c1-9(3-11)5(8(14)15-2)12-6(13)4(10)7(12)16-9/h4-5,7H,3H2,1-2H3/t4-,5-,7+,9-/m0/s1.
What are the key properties of methyl (2S,3R,5R,6S)-6-bromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (2S,3R,5R,6S)-6-bromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 328.62 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,5R,6S)-6-bromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 122195985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).