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

C9H10Br2ClNO3S — CID 12042711

IUPACmethyl (2S,3R,5R)-6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1N2C(=O)C(Br)(Br)[C@H]2S[C@@]1(C)CCl
InChIInChI=1S/C9H10Br2ClNO3S/c1-8(3-12)4(5(14)16-2)13-6(15)9(10,11)7(13)17-8/h4,7H,3H2,1-2H3/t4-,7+,8-/m0/s1
InChIKeyCLMVDZRAKHXXDC-NETWJXFUSA-N
MW407.51 g/mol
LogP1.93
Rot. Bonds2

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

methyl (2S,3R,5R)-6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 12042711) has the molecular formula C9H10Br2ClNO3S and a molecular weight of 407.51 g/mol. Its IUPAC name is methyl (2S,3R,5R)-6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,5R)-6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID12042711
Molecular FormulaC9H10Br2ClNO3S
Molecular Weight407.51 g/mol
Exact Mass404.84
IUPAC Namemethyl (2S,3R,5R)-6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1N2C(=O)C(Br)(Br)[C@H]2S[C@@]1(C)CCl
InChIInChI=1S/C9H10Br2ClNO3S/c1-8(3-12)4(5(14)16-2)13-6(15)9(10,11)7(13)17-8/h4,7H,3H2,1-2H3/t4-,7+,8-/m0/s1
InChIKeyCLMVDZRAKHXXDC-NETWJXFUSA-N
XLogP1.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

chloromethyl (2S,5R)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15574935
methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70623274
CID 59891332
CID 59891332
6-bromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57203970
2,2-dimethylpropanoyloxymethyl (2S,5R)-6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13187122
chloromethyl (2S,5R,6S)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15574938
benzhydryl 6,6-dibromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13334726
chloromethyl (2S,5R,6R)-6-chloro-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70394960
methyl (2S,5R,6R)-6-bromo-6-methoxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70410900
3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 19045205
methyl (5R)-3-(iodomethyl)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70610302
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,5R)-6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (2S,3R,5R)-6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 12042711) is methyl (2S,3R,5R)-6,6-dibromo-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)-6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,5R)-6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)[C@@H]1N2C(=O)C(Br)(Br)[C@H]2S[C@@]1(C)CCl.
What is the InChIKey of methyl (2S,3R,5R)-6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is CLMVDZRAKHXXDC-NETWJXFUSA-N. The full InChI is InChI=1S/C9H10Br2ClNO3S/c1-8(3-12)4(5(14)16-2)13-6(15)9(10,11)7(13)17-8/h4,7H,3H2,1-2H3/t4-,7+,8-/m0/s1.
What are the key properties of methyl (2S,3R,5R)-6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (2S,3R,5R)-6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 1.93, 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)-6,6-dibromo-3-(chloromethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 12042711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).