methyl 2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate

C20H28N2O6S — CID 176856872

IUPACmethyl 2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)N([C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H28N2O6S/c1-20(2,3)28-19(24)21-15-7-5-6-8-16(15)22-12-14-10-9-13(18(23)27-4)11-17(14)29(22,25)26/h9-11,15-16H,5-8,12H2,1-4H3,(H,21,24)/t15-,16-/m1/s1
InChIKeyFWSXSCDEOAKAFJ-HZPDHXFCSA-N
MW424.52 g/mol
LogP2.81
Rot. Bonds3

About methyl 2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate

methyl 2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate (PubChem CID 176856872) has the molecular formula C20H28N2O6S and a molecular weight of 424.52 g/mol. Its IUPAC name is methyl 2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate
PubChem CID176856872
Molecular FormulaC20H28N2O6S
Molecular Weight424.52 g/mol
Exact Mass424.17
IUPAC Namemethyl 2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)S(=O)(=O)N([C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H28N2O6S/c1-20(2,3)28-19(24)21-15-7-5-6-8-16(15)22-12-14-10-9-13(18(23)27-4)11-17(14)29(22,25)26/h9-11,15-16H,5-8,12H2,1-4H3,(H,21,24)/t15-,16-/m1/s1
InChIKeyFWSXSCDEOAKAFJ-HZPDHXFCSA-N
XLogP2.81
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate (CID 176856872) is methyl 2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)S(=O)(=O)N([C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C)C2.
What is the InChIKey of methyl 2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate?
The InChIKey is FWSXSCDEOAKAFJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H28N2O6S/c1-20(2,3)28-19(24)21-15-7-5-6-8-16(15)22-12-14-10-9-13(18(23)27-4)11-17(14)29(22,25)26/h9-11,15-16H,5-8,12H2,1-4H3,(H,21,24)/t15-,16-/m1/s1.
What are the key properties of methyl 2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate?
methyl 2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate has a molecular weight of 424.52 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate is sourced from PubChem (CID 176856872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).