tert-butyl 3-[2-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]oxy-3-methylbutyl]sulfonyloxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C30H52N2O8S — CID 123560468

IUPACtert-butyl 3-[2-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]oxy-3-methylbutyl]sulfonyloxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCC1CC2CCC(C1)N2C(=O)OC(C)(C)CCS(=O)(=O)OCCC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C30H52N2O8S/c1-29(2,3)39-27(33)31-23-7-8-24(31)20-22(19-23)12-15-38-41(35,36)16-13-30(4,5)40-28(34)32-25-9-10-26(32)18-21(17-25)11-14-37-6/h21-26H,7-20H2,1-6H3
InChIKeyVJJUZTQDFNHEFL-UHFFFAOYSA-N
MW600.82 g/mol
LogP5.49
Rot. Bonds11

About tert-butyl 3-[2-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]oxy-3-methylbutyl]sulfonyloxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]oxy-3-methylbutyl]sulfonyloxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 123560468) has the molecular formula C30H52N2O8S and a molecular weight of 600.82 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]oxy-3-methylbutyl]sulfonyloxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]oxy-3-methylbutyl]sulfonyloxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID123560468
Molecular FormulaC30H52N2O8S
Molecular Weight600.82 g/mol
Exact Mass600.34
IUPAC Nametert-butyl 3-[2-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]oxy-3-methylbutyl]sulfonyloxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCCC1CC2CCC(C1)N2C(=O)OC(C)(C)CCS(=O)(=O)OCCC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C30H52N2O8S/c1-29(2,3)39-27(33)31-23-7-8-24(31)20-22(19-23)12-15-38-41(35,36)16-13-30(4,5)40-28(34)32-25-9-10-26(32)18-21(17-25)11-14-37-6/h21-26H,7-20H2,1-6H3
InChIKeyVJJUZTQDFNHEFL-UHFFFAOYSA-N
XLogP5.49
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.82
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]oxy-3-methylbutyl]sulfonyloxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68911164
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl 3-(2-hydroxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396485
2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 98126153
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
tert-butyl 3-(2-methoxyethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 169121568
tert-butyl (5R)-3-(cyclobutylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 144719684
tert-butyl 3-(cyclopropanecarbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939001
tert-butyl (5R)-3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 126732829
tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 144814755
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]oxy-3-methylbutyl]sulfonyloxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]oxy-3-methylbutyl]sulfonyloxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 123560468) is tert-butyl 3-[2-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]oxy-3-methylbutyl]sulfonyloxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]oxy-3-methylbutyl]sulfonyloxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]oxy-3-methylbutyl]sulfonyloxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COCCC1CC2CCC(C1)N2C(=O)OC(C)(C)CCS(=O)(=O)OCCC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]oxy-3-methylbutyl]sulfonyloxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VJJUZTQDFNHEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2O8S/c1-29(2,3)39-27(33)31-23-7-8-24(31)20-22(19-23)12-15-38-41(35,36)16-13-30(4,5)40-28(34)32-25-9-10-26(32)18-21(17-25)11-14-37-6/h21-26H,7-20H2,1-6H3.
What are the key properties of tert-butyl 3-[2-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]oxy-3-methylbutyl]sulfonyloxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[2-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]oxy-3-methylbutyl]sulfonyloxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 600.82 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-[3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]oxy-3-methylbutyl]sulfonyloxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 123560468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).