tert-butyl (3R,4R)-3-hydroxy-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate

C18H27NO7S — CID 162410225

IUPACtert-butyl (3R,4R)-3-hydroxy-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCO[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)cc1
InChIInChI=1S/C18H27NO7S/c1-13-5-7-14(8-6-13)27(22,23)25-10-9-24-16-12-19(11-15(16)20)17(21)26-18(2,3)4/h5-8,15-16,20H,9-12H2,1-4H3/t15-,16-/m1/s1
InChIKeyYTIQDFFGPTXFKR-HZPDHXFCSA-N
MW401.48 g/mol
LogP1.70
Rot. Bonds6

About tert-butyl (3R,4R)-3-hydroxy-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-hydroxy-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate (PubChem CID 162410225) has the molecular formula C18H27NO7S and a molecular weight of 401.48 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-hydroxy-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-hydroxy-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate
PubChem CID162410225
Molecular FormulaC18H27NO7S
Molecular Weight401.48 g/mol
Exact Mass401.15
IUPAC Nametert-butyl (3R,4R)-3-hydroxy-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCO[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)cc1
InChIInChI=1S/C18H27NO7S/c1-13-5-7-14(8-6-13)27(22,23)25-10-9-24-16-12-19(11-15(16)20)17(21)26-18(2,3)4/h5-8,15-16,20H,9-12H2,1-4H3/t15-,16-/m1/s1
InChIKeyYTIQDFFGPTXFKR-HZPDHXFCSA-N
XLogP1.70
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate (CID 162410225) is tert-butyl (3R,4R)-3-hydroxy-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-hydroxy-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-hydroxy-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)OCCO[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2O)cc1.
What is the InChIKey of tert-butyl (3R,4R)-3-hydroxy-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate?
The InChIKey is YTIQDFFGPTXFKR-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H27NO7S/c1-13-5-7-14(8-6-13)27(22,23)25-10-9-24-16-12-19(11-15(16)20)17(21)26-18(2,3)4/h5-8,15-16,20H,9-12H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-hydroxy-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-hydroxy-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-hydroxy-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162410225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).