tert-butyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C20H22N2O6S — CID 22799554

IUPACtert-butyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2S(=O)C1(C)C
InChIInChI=1S/C20H22N2O6S/c1-19(2,3)28-18(26)13-20(4,5)29(27)17-12(16(25)22(13)17)21-14(23)10-8-6-7-9-11(10)15(21)24/h6-9,12-13,17H,1-5H3/t12-,13+,17-,29?/m1/s1
InChIKeySZWWTGJGRUSIGH-SEUKRJMJSA-N
MW418.47 g/mol
LogP1.07
Rot. Bonds2

About tert-butyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

tert-butyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22799554) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is tert-butyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22799554
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Nametert-butyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2S(=O)C1(C)C
InChIInChI=1S/C20H22N2O6S/c1-19(2,3)28-18(26)13-20(4,5)29(27)17-12(16(25)22(13)17)21-14(23)10-8-6-7-9-11(10)15(21)24/h6-9,12-13,17H,1-5H3/t12-,13+,17-,29?/m1/s1
InChIKeySZWWTGJGRUSIGH-SEUKRJMJSA-N
XLogP1.07
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22799554) is tert-butyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2S(=O)C1(C)C.
What is the InChIKey of tert-butyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is SZWWTGJGRUSIGH-SEUKRJMJSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-19(2,3)28-18(26)13-20(4,5)29(27)17-12(16(25)22(13)17)21-14(23)10-8-6-7-9-11(10)15(21)24/h6-9,12-13,17H,1-5H3/t12-,13+,17-,29?/m1/s1.
What are the key properties of tert-butyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
tert-butyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22799554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).