tert-butyl 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate

C21H23FN2O6S — CID 139757851

IUPACtert-butyl 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(c2ccccc2F)N1
InChIInChI=1S/C21H23FN2O6S/c1-21(2,3)30-20(25)17-12-18(19(23-17)15-6-4-5-7-16(15)22)31(28,29)14-10-8-13(9-11-14)24(26)27/h4-11,17-19,23H,12H2,1-3H3
InChIKeyTYNSHKYUVCOHKJ-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.32
Rot. Bonds5

About tert-butyl 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate

tert-butyl 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 139757851) has the molecular formula C21H23FN2O6S and a molecular weight of 450.49 g/mol. Its IUPAC name is tert-butyl 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID139757851
Molecular FormulaC21H23FN2O6S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Nametert-butyl 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(c2ccccc2F)N1
InChIInChI=1S/C21H23FN2O6S/c1-21(2,3)30-20(25)17-12-18(19(23-17)15-6-4-5-7-16(15)22)31(28,29)14-10-8-13(9-11-14)24(26)27/h4-11,17-19,23H,12H2,1-3H3
InChIKeyTYNSHKYUVCOHKJ-UHFFFAOYSA-N
XLogP3.32
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate (CID 139757851) is tert-butyl 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1CC(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C(c2ccccc2F)N1.
What is the InChIKey of tert-butyl 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is TYNSHKYUVCOHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O6S/c1-21(2,3)30-20(25)17-12-18(19(23-17)15-6-4-5-7-16(15)22)31(28,29)14-10-8-13(9-11-14)24(26)27/h4-11,17-19,23H,12H2,1-3H3.
What are the key properties of tert-butyl 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate?
tert-butyl 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-fluorophenyl)-4-(4-nitrophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 139757851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).