tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate

C24H28F3NO6S — CID 146598214

IUPACtert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CC(OCc3cc(F)c(F)c(F)c3)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H28F3NO6S/c1-15-5-7-19(8-6-15)35(30,31)33-14-17-11-18(12-28(17)23(29)34-24(2,3)4)32-13-16-9-20(25)22(27)21(26)10-16/h5-10,17-18H,11-14H2,1-4H3
InChIKeyHXRUQVUGKLQJKE-UHFFFAOYSA-N
MW515.55 g/mol
LogP4.71
Rot. Bonds7

About tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate

tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate (PubChem CID 146598214) has the molecular formula C24H28F3NO6S and a molecular weight of 515.55 g/mol. Its IUPAC name is tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate
PubChem CID146598214
Molecular FormulaC24H28F3NO6S
Molecular Weight515.55 g/mol
Exact Mass515.16
IUPAC Nametert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCC2CC(OCc3cc(F)c(F)c(F)c3)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H28F3NO6S/c1-15-5-7-19(8-6-15)35(30,31)33-14-17-11-18(12-28(17)23(29)34-24(2,3)4)32-13-16-9-20(25)22(27)21(26)10-16/h5-10,17-18H,11-14H2,1-4H3
InChIKeyHXRUQVUGKLQJKE-UHFFFAOYSA-N
XLogP4.71
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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 2-[(4-methylphenyl)sulfonyloxymethyl]-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate (CID 146598214) is tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)OCC2CC(OCc3cc(F)c(F)c(F)c3)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate?
The InChIKey is HXRUQVUGKLQJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO6S/c1-15-5-7-19(8-6-15)35(30,31)33-14-17-11-18(12-28(17)23(29)34-24(2,3)4)32-13-16-9-20(25)22(27)21(26)10-16/h5-10,17-18H,11-14H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate has a molecular weight of 515.55 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-4-[(3,4,5-trifluorophenyl)methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146598214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).