tert-butyl (1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate

C41H55N3O10S2 — CID 161300123

IUPACtert-butyl (1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2Cc1ccccc1.Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H31NO8S2.C17H24N2O2/c1-17-6-10-21(11-7-17)34(27,28)31-16-19-14-20(15-25(19)23(26)32-24(3,4)5)33-35(29,30)22-12-8-18(2)9-13-22;1-17(2,3)21-16(20)19-12-14-9-15(19)11-18(14)10-13-7-5-4-6-8-13/h6-13,19-20H,14-16H2,1-5H3;4-8,14-15H,9-12H2,1-3H3/t19-,20+;14-,15-/m01/s1
InChIKeyVHMMPHDYTNORSO-VYMIMKCNSA-N
MW814.04 g/mol
LogP6.67
Rot. Bonds9

About tert-butyl (1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate

tert-butyl (1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate (PubChem CID 161300123) has the molecular formula C41H55N3O10S2 and a molecular weight of 814.04 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
PubChem CID161300123
Molecular FormulaC41H55N3O10S2
Molecular Weight814.04 g/mol
Exact Mass813.33
IUPAC Nametert-butyl (1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2Cc1ccccc1.Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H31NO8S2.C17H24N2O2/c1-17-6-10-21(11-7-17)34(27,28)31-16-19-14-20(15-25(19)23(26)32-24(3,4)5)33-35(29,30)22-12-8-18(2)9-13-22;1-17(2,3)21-16(20)19-12-14-9-15(19)11-18(14)10-13-7-5-4-6-8-13/h6-13,19-20H,14-16H2,1-5H3;4-8,14-15H,9-12H2,1-3H3/t19-,20+;14-,15-/m01/s1
InChIKeyVHMMPHDYTNORSO-VYMIMKCNSA-N
XLogP6.67
TPSA149.06 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.04
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 20723867
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86600446
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 13425772
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate
CID 170595001
tert-butyl (2R,4S)-2-cyano-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 175981919
1-O-tert-butyl 2-O-methyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 162252898
(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56590485
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate (CID 161300123) is tert-butyl (1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2Cc1ccccc1.Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is VHMMPHDYTNORSO-VYMIMKCNSA-N. The full InChI is InChI=1S/C24H31NO8S2.C17H24N2O2/c1-17-6-10-21(11-7-17)34(27,28)31-16-19-14-20(15-25(19)23(26)32-24(3,4)5)33-35(29,30)22-12-8-18(2)9-13-22;1-17(2,3)21-16(20)19-12-14-9-15(19)11-18(14)10-13-7-5-4-6-8-13/h6-13,19-20H,14-16H2,1-5H3;4-8,14-15H,9-12H2,1-3H3/t19-,20+;14-,15-/m01/s1.
What are the key properties of tert-butyl (1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 814.04 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 161300123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).