2,2-dimethylpropanoyloxymethyl (2S)-5-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C14H20BrNO5S — CID 70511659

IUPAC2,2-dimethylpropanoyloxymethyl (2S)-5-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2(Br)SC1(C)C
InChIInChI=1S/C14H20BrNO5S/c1-12(2,3)11(19)21-7-20-10(18)9-13(4,5)22-14(15)6-8(17)16(9)14/h9H,6-7H2,1-5H3/t9-,14?/m0/s1
InChIKeyZWPJBDNLOHHEMA-CUVJYRNJSA-N
MW394.29 g/mol
LogP2.25
Rot. Bonds3

About 2,2-dimethylpropanoyloxymethyl (2S)-5-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2-dimethylpropanoyloxymethyl (2S)-5-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70511659) has the molecular formula C14H20BrNO5S and a molecular weight of 394.29 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (2S)-5-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (2S)-5-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70511659
Molecular FormulaC14H20BrNO5S
Molecular Weight394.29 g/mol
Exact Mass393.02
IUPAC Name2,2-dimethylpropanoyloxymethyl (2S)-5-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2(Br)SC1(C)C
InChIInChI=1S/C14H20BrNO5S/c1-12(2,3)11(19)21-7-20-10(18)9-13(4,5)22-14(15)6-8(17)16(9)14/h9H,6-7H2,1-5H3/t9-,14?/m0/s1
InChIKeyZWPJBDNLOHHEMA-CUVJYRNJSA-N
XLogP2.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 52.25
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': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S)-5-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S)-5-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70511659) is 2,2-dimethylpropanoyloxymethyl (2S)-5-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (2S)-5-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (2S)-5-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2(Br)SC1(C)C.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (2S)-5-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is ZWPJBDNLOHHEMA-CUVJYRNJSA-N. The full InChI is InChI=1S/C14H20BrNO5S/c1-12(2,3)11(19)21-7-20-10(18)9-13(4,5)22-14(15)6-8(17)16(9)14/h9H,6-7H2,1-5H3/t9-,14?/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (2S)-5-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (2S)-5-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 394.29 g/mol, XLogP of 2.25, 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)-5-bromo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70511659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).