tert-butyl 2-[(1R,2R)-2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate

C25H29FN2O5S — CID 134281972

IUPACtert-butyl 2-[(1R,2R)-2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1[C@H](OS(C)(=O)=O)[C@H](c1ccc(C#N)cc1)c1cccc(F)c1
InChIInChI=1S/C25H29FN2O5S/c1-25(2,3)32-24(29)28-14-6-9-21(28)23(33-34(4,30)31)22(19-7-5-8-20(26)15-19)18-12-10-17(16-27)11-13-18/h5,7-8,10-13,15,21-23H,6,9,14H2,1-4H3/t21?,22-,23+/m1/s1
InChIKeyTURQMIZSGPJOOG-NRSZHQCHSA-N
MW488.58 g/mol
LogP4.57
Rot. Bonds6

About tert-butyl 2-[(1R,2R)-2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(1R,2R)-2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate (PubChem CID 134281972) has the molecular formula C25H29FN2O5S and a molecular weight of 488.58 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2R)-2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,2R)-2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate
PubChem CID134281972
Molecular FormulaC25H29FN2O5S
Molecular Weight488.58 g/mol
Exact Mass488.18
IUPAC Nametert-butyl 2-[(1R,2R)-2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1[C@H](OS(C)(=O)=O)[C@H](c1ccc(C#N)cc1)c1cccc(F)c1
InChIInChI=1S/C25H29FN2O5S/c1-25(2,3)32-24(29)28-14-6-9-21(28)23(33-34(4,30)31)22(19-7-5-8-20(26)15-19)18-12-10-17(16-27)11-13-18/h5,7-8,10-13,15,21-23H,6,9,14H2,1-4H3/t21?,22-,23+/m1/s1
InChIKeyTURQMIZSGPJOOG-NRSZHQCHSA-N
XLogP4.57
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.57
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 2-[(1R,2R)-2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(1R,2R)-2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate (CID 134281972) is tert-butyl 2-[(1R,2R)-2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1R,2R)-2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(1R,2R)-2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1[C@H](OS(C)(=O)=O)[C@H](c1ccc(C#N)cc1)c1cccc(F)c1.
What is the InChIKey of tert-butyl 2-[(1R,2R)-2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate?
The InChIKey is TURQMIZSGPJOOG-NRSZHQCHSA-N. The full InChI is InChI=1S/C25H29FN2O5S/c1-25(2,3)32-24(29)28-14-6-9-21(28)23(33-34(4,30)31)22(19-7-5-8-20(26)15-19)18-12-10-17(16-27)11-13-18/h5,7-8,10-13,15,21-23H,6,9,14H2,1-4H3/t21?,22-,23+/m1/s1.
What are the key properties of tert-butyl 2-[(1R,2R)-2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(1R,2R)-2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,2R)-2-(4-cyanophenyl)-2-(3-fluorophenyl)-1-methylsulfonyloxyethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134281972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).