benzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C15H17NO3S — CID 25241082

IUPACbenzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES[2H][C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO3S/c1-15(2)13(16-11(17)8-12(16)20-15)14(18)19-9-10-6-4-3-5-7-10/h3-7,12-13H,8-9H2,1-2H3/t12-,13+/m1/s1/i8D/t8-,12-,13+
InChIKeyBXTZBQFYAOSHRD-APLOSDBGSA-N
MW292.38 g/mol
LogP2.18
Rot. Bonds3

About benzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 25241082) has the molecular formula C15H17NO3S and a molecular weight of 292.38 g/mol. Its IUPAC name is benzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID25241082
Molecular FormulaC15H17NO3S
Molecular Weight292.38 g/mol
Exact Mass292.10
IUPAC Namebenzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES[2H][C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO3S/c1-15(2)13(16-11(17)8-12(16)20-15)14(18)19-9-10-6-4-3-5-7-10/h3-7,12-13H,8-9H2,1-2H3/t12-,13+/m1/s1/i8D/t8-,12-,13+
InChIKeyBXTZBQFYAOSHRD-APLOSDBGSA-N
XLogP2.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

benzyl (2S,5R)-6,6-diiodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54029519
benzyl (2S,5R)-6-amino-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54452708
benzyl (2S,5R,6R)-6-bromo-6-fluoro-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10960057
benzyl (2S,5R)-6-(bromomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430740
benzyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54562123
benzyl (2S,5R,6S)-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70457133
benzyl (2S)-6-cyano-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 134917117
benzyl (2S,5R,6S)-6-bromo-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70432308
benzyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566665
benzyl (2S,5R,6R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14518805
benzyl (2S,5R,6S)-6-bromo-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70587817
benzyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11164319

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 25241082) is benzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is [2H][C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is BXTZBQFYAOSHRD-APLOSDBGSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-15(2)13(16-11(17)8-12(16)20-15)14(18)19-9-10-6-4-3-5-7-10/h3-7,12-13H,8-9H2,1-2H3/t12-,13+/m1/s1/i8D/t8-,12-,13+.
What are the key properties of benzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R,6R)-6-deuterio-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 25241082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).