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

C22H27NO7S — CID 70578949

IUPAC6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)C(C(=O)OCc3ccccc3)[C@H]2SC1(C)C
InChIInChI=1S/C22H27NO7S/c1-21(2,3)20(27)30-12-29-19(26)15-22(4,5)31-17-14(16(24)23(15)17)18(25)28-11-13-9-7-6-8-10-13/h6-10,14-15,17H,11-12H2,1-5H3/t14?,15-,17+/m0/s1
InChIKeyLJGPRLOYCJVWRA-IGGKNEPZSA-N
MW449.53 g/mol
LogP2.50
Rot. Bonds6

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

6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate (PubChem CID 70578949) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is 6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate
PubChem CID70578949
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Name6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)C(C(=O)OCc3ccccc3)[C@H]2SC1(C)C
InChIInChI=1S/C22H27NO7S/c1-21(2,3)20(27)30-12-29-19(26)15-22(4,5)31-17-14(16(24)23(15)17)18(25)28-11-13-9-7-6-8-10-13/h6-10,14-15,17H,11-12H2,1-5H3/t14?,15-,17+/m0/s1
InChIKeyLJGPRLOYCJVWRA-IGGKNEPZSA-N
XLogP2.50
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-oxo-2-phenylmethoxyethyl)sulfonylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 71546398
benzyl (2S,5R)-6-(bromomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430740
2,2-dimethylpropanoyloxymethyl (2S,5R,6S)-6-(chloromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70431177
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-(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,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566665
acetyloxymethyl (2S,5R)-3,3-dimethyl-7-oxo-6-(phenylmethoxycarbonylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70568210
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
2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydron;chloride
CID 67108309
benzyl (2S,5R,6R)-6-[(1S)-2-(N-ethylanilino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14518900
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,6R)-3,3-dimethyl-6-(2-methylprop-2-enoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 18635253

Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate?
The IUPAC name of 6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate (CID 70578949) is 6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate?
The canonical SMILES for 6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate is CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)C(C(=O)OCc3ccccc3)[C@H]2SC1(C)C.
What is the InChIKey of 6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate?
The InChIKey is LJGPRLOYCJVWRA-IGGKNEPZSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-21(2,3)20(27)30-12-29-19(26)15-22(4,5)31-17-14(16(24)23(15)17)18(25)28-11-13-9-7-6-8-10-13/h6-10,14-15,17H,11-12H2,1-5H3/t14?,15-,17+/m0/s1.
What are the key properties of 6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate?
6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate has a molecular weight of 449.53 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 2-O-(2,2-dimethylpropanoyloxymethyl) (2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,6-dicarboxylate is sourced from PubChem (CID 70578949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).