tert-butyl 3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate

C26H31FN2O5S — CID 67657625

IUPACtert-butyl 3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)N2CCCC2)CC(S(=O)(=O)c2ccccc2)C1c1ccccc1F
InChIInChI=1S/C26H31FN2O5S/c1-26(2,3)34-25(31)29-21(24(30)28-15-9-10-16-28)17-22(23(29)19-13-7-8-14-20(19)27)35(32,33)18-11-5-4-6-12-18/h4-8,11-14,21-23H,9-10,15-17H2,1-3H3
InChIKeyYLKQTHNAVMENPH-UHFFFAOYSA-N
MW502.61 g/mol
LogP4.34
Rot. Bonds4

About tert-butyl 3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate

tert-butyl 3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67657625) has the molecular formula C26H31FN2O5S and a molecular weight of 502.61 g/mol. Its IUPAC name is tert-butyl 3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67657625
Molecular FormulaC26H31FN2O5S
Molecular Weight502.61 g/mol
Exact Mass502.19
IUPAC Nametert-butyl 3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(=O)N2CCCC2)CC(S(=O)(=O)c2ccccc2)C1c1ccccc1F
InChIInChI=1S/C26H31FN2O5S/c1-26(2,3)34-25(31)29-21(24(30)28-15-9-10-16-28)17-22(23(29)19-13-7-8-14-20(19)27)35(32,33)18-11-5-4-6-12-18/h4-8,11-14,21-23H,9-10,15-17H2,1-3H3
InChIKeyYLKQTHNAVMENPH-UHFFFAOYSA-N
XLogP4.34
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (CID 67657625) is tert-butyl 3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C(C(=O)N2CCCC2)CC(S(=O)(=O)c2ccccc2)C1c1ccccc1F.
What is the InChIKey of tert-butyl 3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is YLKQTHNAVMENPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O5S/c1-26(2,3)34-25(31)29-21(24(30)28-15-9-10-16-28)17-22(23(29)19-13-7-8-14-20(19)27)35(32,33)18-11-5-4-6-12-18/h4-8,11-14,21-23H,9-10,15-17H2,1-3H3.
What are the key properties of tert-butyl 3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67657625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).