tert-butyl (1R,4R,5R,6S)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

C18H23NO6S — CID 10786087

IUPACtert-butyl (1R,4R,5R,6S)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCc1ccc(S(=O)(=O)C2=C[C@@H]3[C@@H](O)[C@@H](O)[C@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H23NO6S/c1-10-5-7-11(8-6-10)26(23,24)13-9-12-15(20)16(21)14(13)19(12)17(22)25-18(2,3)4/h5-9,12,14-16,20-21H,1-4H3/t12-,14+,15-,16+/m1/s1
InChIKeyDZGVNUGQYGYXMP-BVUBDWEXSA-N
MW381.45 g/mol
LogP1.38
Rot. Bonds2

About tert-butyl (1R,4R,5R,6S)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

tert-butyl (1R,4R,5R,6S)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (PubChem CID 10786087) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is tert-butyl (1R,4R,5R,6S)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R,5R,6S)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
PubChem CID10786087
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Nametert-butyl (1R,4R,5R,6S)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCc1ccc(S(=O)(=O)C2=C[C@@H]3[C@@H](O)[C@@H](O)[C@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H23NO6S/c1-10-5-7-11(8-6-10)26(23,24)13-9-12-15(20)16(21)14(13)19(12)17(22)25-18(2,3)4/h5-9,12,14-16,20-21H,1-4H3/t12-,14+,15-,16+/m1/s1
InChIKeyDZGVNUGQYGYXMP-BVUBDWEXSA-N
XLogP1.38
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,4R,5R,6S)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11762861
tert-butyl 2-(hydroxymethyl)-5-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86691871
tert-butyl (1R,4S,5R)-5-(4-methylphenyl)sulfonyl-6-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 101257427
tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 155606088
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl (4-methylphenyl)sulfonylformate
CID 175694801
tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 171593133
(2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid
CID 10646632
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587
tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 10948934
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,5R,6S)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The IUPAC name of 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) is tert-butyl (1R,4R,5R,6S)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R,5R,6S)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The canonical SMILES for tert-butyl (1R,4R,5R,6S)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is Cc1ccc(S(=O)(=O)C2=C[C@@H]3[C@@H](O)[C@@H](O)[C@H]2N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (1R,4R,5R,6S)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The InChIKey is DZGVNUGQYGYXMP-BVUBDWEXSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-10-5-7-11(8-6-10)26(23,24)13-9-12-15(20)16(21)14(13)19(12)17(22)25-18(2,3)4/h5-9,12,14-16,20-21H,1-4H3/t12-,14+,15-,16+/m1/s1.
What are the key properties of tert-butyl (1R,4R,5R,6S)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
tert-butyl (1R,4R,5R,6S)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R,5R,6S)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is sourced from PubChem (CID 10786087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).