methyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate

C20H26N2O6S — CID 10342190

IUPACmethyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(NC(=O)OC(C)(C)C)[C@H]2CC[C@@H]1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H26N2O6S/c1-12-6-8-13(9-7-12)29(25,26)22-14-10-11-15(22)17(16(14)18(23)27-5)21-19(24)28-20(2,3)4/h6-9,14-15H,10-11H2,1-5H3,(H,21,24)/t14-,15+/m0/s1
InChIKeyGYEBAULQKMLWSM-LSDHHAIUSA-N
MW422.50 g/mol
LogP2.48
Rot. Bonds4

About methyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate

methyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 10342190) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is methyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID10342190
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Namemethyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(NC(=O)OC(C)(C)C)[C@H]2CC[C@@H]1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H26N2O6S/c1-12-6-8-13(9-7-12)29(25,26)22-14-10-11-15(22)17(16(14)18(23)27-5)21-19(24)28-20(2,3)4/h6-9,14-15H,10-11H2,1-5H3,(H,21,24)/t14-,15+/m0/s1
InChIKeyGYEBAULQKMLWSM-LSDHHAIUSA-N
XLogP2.48
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of methyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 10342190) is methyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate is COC(=O)C1=C(NC(=O)OC(C)(C)C)[C@H]2CC[C@@H]1N2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is GYEBAULQKMLWSM-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-12-6-8-13(9-7-12)29(25,26)22-14-10-11-15(22)17(16(14)18(23)27-5)21-19(24)28-20(2,3)4/h6-9,14-15H,10-11H2,1-5H3,(H,21,24)/t14-,15+/m0/s1.
What are the key properties of methyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate?
methyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 422.50 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R)-7-(4-methylphenyl)sulfonyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10342190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).