2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C15H22BrNO4S2 — CID 88658966

IUPAC2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=S)[C@](C)(Br)[C@H]2SC1(C)C
InChIInChI=1S/C15H22BrNO4S2/c1-13(2,3)12(19)21-7-20-9(18)8-14(4,5)23-11-15(6,16)10(22)17(8)11/h8,11H,7H2,1-6H3/t8-,11+,15-/m0/s1
InChIKeyDTOUHMHQUJAWKJ-AVZKPZGTSA-N
MW424.38 g/mol
LogP3.09
Rot. Bonds3

About 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88658966) has the molecular formula C15H22BrNO4S2 and a molecular weight of 424.38 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID88658966
Molecular FormulaC15H22BrNO4S2
Molecular Weight424.38 g/mol
Exact Mass423.02
IUPAC Name2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=S)[C@](C)(Br)[C@H]2SC1(C)C
InChIInChI=1S/C15H22BrNO4S2/c1-13(2,3)12(19)21-7-20-9(18)8-14(4,5)23-11-15(6,16)10(22)17(8)11/h8,11H,7H2,1-6H3/t8-,11+,15-/m0/s1
InChIKeyDTOUHMHQUJAWKJ-AVZKPZGTSA-N
XLogP3.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88658966) is 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=S)[C@](C)(Br)[C@H]2SC1(C)C.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is DTOUHMHQUJAWKJ-AVZKPZGTSA-N. The full InChI is InChI=1S/C15H22BrNO4S2/c1-13(2,3)12(19)21-7-20-9(18)8-14(4,5)23-11-15(6,16)10(22)17(8)11/h8,11H,7H2,1-6H3/t8-,11+,15-/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 424.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-bromo-3,3,6-trimethyl-7-sulfanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88658966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).