tert-butyl 4-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate

C24H30FNO6S — CID 146598183

IUPACtert-butyl 4-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CC(OCc3ccc(F)cc3)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H30FNO6S/c1-17-5-11-22(12-6-17)33(28,29)31-16-20-13-21(14-26(20)23(27)32-24(2,3)4)30-15-18-7-9-19(25)10-8-18/h5-12,20-21H,13-16H2,1-4H3
InChIKeyOOLGHQREWXNPPL-UHFFFAOYSA-N
MW479.57 g/mol
LogP4.43
Rot. Bonds7

About tert-butyl 4-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate

tert-butyl 4-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate (PubChem CID 146598183) has the molecular formula C24H30FNO6S and a molecular weight of 479.57 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
PubChem CID146598183
Molecular FormulaC24H30FNO6S
Molecular Weight479.57 g/mol
Exact Mass479.18
IUPAC Nametert-butyl 4-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CC(OCc3ccc(F)cc3)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H30FNO6S/c1-17-5-11-22(12-6-17)33(28,29)31-16-20-13-21(14-26(20)23(27)32-24(2,3)4)30-15-18-7-9-19(25)10-8-18/h5-12,20-21H,13-16H2,1-4H3
InChIKeyOOLGHQREWXNPPL-UHFFFAOYSA-N
XLogP4.43
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate (CID 146598183) is tert-butyl 4-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)OCC2CC(OCc3ccc(F)cc3)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is OOLGHQREWXNPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO6S/c1-17-5-11-22(12-6-17)33(28,29)31-16-20-13-21(14-26(20)23(27)32-24(2,3)4)30-15-18-7-9-19(25)10-8-18/h5-12,20-21H,13-16H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 4-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 479.57 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146598183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).