tert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C20H30N2O4S — CID 58178705

IUPACtert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H30N2O4S/c1-19(2,3)14-7-9-17(10-8-14)27(24,25)22-13-15-11-16(22)12-21(15)18(23)26-20(4,5)6/h7-10,15-16H,11-13H2,1-6H3
InChIKeySRPZEFNNDSQZCP-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.37
Rot. Bonds2

About tert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58178705) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is tert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58178705
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Nametert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H30N2O4S/c1-19(2,3)14-7-9-17(10-8-14)27(24,25)22-13-15-11-16(22)12-21(15)18(23)26-20(4,5)6/h7-10,15-16H,11-13H2,1-6H3
InChIKeySRPZEFNNDSQZCP-UHFFFAOYSA-N
XLogP3.37
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 165180512
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
(2S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxamide
CID 126825870
tert-butyl (3S)-3-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 71317215
1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide
CID 167345359
tert-butyl 5-(2-aminopropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 91251971
(1S,4S)-2-methyl-5-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane
CID 25192960
tert-butyl 3-(4-tert-butylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(4-tert-butylphenyl)-[(1S,4S)-5-cyclohexyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;(4-tert-butylphenyl)-[(1S,4S)-5-cyclopentyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-methylidene-oxo-λ6-sulfane;3-(4-tert-butylphenyl)sulfonyl-3-azabicyclo[3.2.1]octane;3-(4-tert-butylphenyl)sulfonyl-8-cyclopentyl-3,8-diazabicyclo[3.2.1]octane
CID 123654369
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313
tert-butyl (2S,3R)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
CID 97336887
tert-butyl (2R,3S)-4-(4-acetylphenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
CID 97336884

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 58178705) is tert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SRPZEFNNDSQZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-19(2,3)14-7-9-17(10-8-14)27(24,25)22-13-15-11-16(22)12-21(15)18(23)26-20(4,5)6/h7-10,15-16H,11-13H2,1-6H3.
What are the key properties of tert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 394.54 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-tert-butylphenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58178705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).