tert-butyl (1R,2R,6S,7R)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-aza-4-boratricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate

C24H26BNO6S — CID 10600314

IUPACtert-butyl (1R,2R,6S,7R)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-aza-4-boratricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
SMILESCc1ccc(S(=O)(=O)C2=C[C@@H]3[C@H]4OB(c5ccccc5)O[C@H]4[C@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H26BNO6S/c1-15-10-12-17(13-11-15)33(28,29)19-14-18-21-22(20(19)26(18)23(27)30-24(2,3)4)32-25(31-21)16-8-6-5-7-9-16/h5-14,18,20-22H,1-4H3/t18-,20+,21-,22+/m1/s1
InChIKeySGXPZUBKJMULES-ZDFPQIBNSA-N
MW467.35 g/mol
LogP2.83
Rot. Bonds3

About tert-butyl (1R,2R,6S,7R)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-aza-4-boratricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate

tert-butyl (1R,2R,6S,7R)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-aza-4-boratricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate (PubChem CID 10600314) has the molecular formula C24H26BNO6S and a molecular weight of 467.35 g/mol. Its IUPAC name is tert-butyl (1R,2R,6S,7R)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-aza-4-boratricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,6S,7R)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-aza-4-boratricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
PubChem CID10600314
Molecular FormulaC24H26BNO6S
Molecular Weight467.35 g/mol
Exact Mass467.16
IUPAC Nametert-butyl (1R,2R,6S,7R)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-aza-4-boratricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
SMILESCc1ccc(S(=O)(=O)C2=C[C@@H]3[C@H]4OB(c5ccccc5)O[C@H]4[C@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H26BNO6S/c1-15-10-12-17(13-11-15)33(28,29)19-14-18-21-22(20(19)26(18)23(27)30-24(2,3)4)32-25(31-21)16-8-6-5-7-9-16/h5-14,18,20-22H,1-4H3/t18-,20+,21-,22+/m1/s1
InChIKeySGXPZUBKJMULES-ZDFPQIBNSA-N
XLogP2.83
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,2R,6S,7R)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-aza-4-boratricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate with MolForge

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Related Compounds

Tert-butyl 5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 85410122
tert-butyl (1S,4S,5S,6R)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 10547880
tert-butyl (1S,2S,6R,7S)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 10550110
tert-butyl (1R,2R,6S,7R)-4,4-dimethyl-8-(4-methylphenyl)sulfonyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 10645854
tert-butyl (1R,4R,5R,6S)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 10786087
tert-butyl (3aS,6aR)-5-(4-methylphenyl)sulfonyl-2-oxo-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate
CID 10872582
tert-butyl (3aS,6aR)-2,2-dimethyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazole-3-carboxylate
CID 11069254
tert-butyl (1R,4S,5R,6S)-5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11132274
tert-butyl (1S,4R,5S,6R)-5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11143058
tert-butyl (1S,2S,6R,7S)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 11385841
tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11762861
(3aS,6aR)-3-benzyl-5-(4-methylphenyl)sulfonyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]oxazol-2-one
CID 11810749

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,6S,7R)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-aza-4-boratricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
The IUPAC name of tert-butyl (1R,2R,6S,7R)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-aza-4-boratricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate (CID 10600314) is tert-butyl (1R,2R,6S,7R)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-aza-4-boratricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,6S,7R)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-aza-4-boratricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,6S,7R)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-aza-4-boratricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate is Cc1ccc(S(=O)(=O)C2=C[C@@H]3[C@H]4OB(c5ccccc5)O[C@H]4[C@H]2N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (1R,2R,6S,7R)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-aza-4-boratricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
The InChIKey is SGXPZUBKJMULES-ZDFPQIBNSA-N. The full InChI is InChI=1S/C24H26BNO6S/c1-15-10-12-17(13-11-15)33(28,29)19-14-18-21-22(20(19)26(18)23(27)30-24(2,3)4)32-25(31-21)16-8-6-5-7-9-16/h5-14,18,20-22H,1-4H3/t18-,20+,21-,22+/m1/s1.
What are the key properties of tert-butyl (1R,2R,6S,7R)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-aza-4-boratricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate?
tert-butyl (1R,2R,6S,7R)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-aza-4-boratricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate has a molecular weight of 467.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,6S,7R)-8-(4-methylphenyl)sulfonyl-4-phenyl-3,5-dioxa-10-aza-4-boratricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate is sourced from PubChem (CID 10600314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).