tert-butyl 5-(2-fluorophenyl)-4-morpholin-4-ylsulfonylpyrrolidine-2-carboxylate

C19H27FN2O5S — CID 19700428

IUPACtert-butyl 5-(2-fluorophenyl)-4-morpholin-4-ylsulfonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(S(=O)(=O)N2CCOCC2)C(c2ccccc2F)N1
InChIInChI=1S/C19H27FN2O5S/c1-19(2,3)27-18(23)15-12-16(28(24,25)22-8-10-26-11-9-22)17(21-15)13-6-4-5-7-14(13)20/h4-7,15-17,21H,8-12H2,1-3H3
InChIKeyUNOALIQSUVTFBO-UHFFFAOYSA-N
MW414.50 g/mol
LogP1.60
Rot. Bonds4

About tert-butyl 5-(2-fluorophenyl)-4-morpholin-4-ylsulfonylpyrrolidine-2-carboxylate

tert-butyl 5-(2-fluorophenyl)-4-morpholin-4-ylsulfonylpyrrolidine-2-carboxylate (PubChem CID 19700428) has the molecular formula C19H27FN2O5S and a molecular weight of 414.50 g/mol. Its IUPAC name is tert-butyl 5-(2-fluorophenyl)-4-morpholin-4-ylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-fluorophenyl)-4-morpholin-4-ylsulfonylpyrrolidine-2-carboxylate
PubChem CID19700428
Molecular FormulaC19H27FN2O5S
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC Nametert-butyl 5-(2-fluorophenyl)-4-morpholin-4-ylsulfonylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(S(=O)(=O)N2CCOCC2)C(c2ccccc2F)N1
InChIInChI=1S/C19H27FN2O5S/c1-19(2,3)27-18(23)15-12-16(28(24,25)22-8-10-26-11-9-22)17(21-15)13-6-4-5-7-14(13)20/h4-7,15-17,21H,8-12H2,1-3H3
InChIKeyUNOALIQSUVTFBO-UHFFFAOYSA-N
XLogP1.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-fluorophenyl)-4-morpholin-4-ylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 5-(2-fluorophenyl)-4-morpholin-4-ylsulfonylpyrrolidine-2-carboxylate (CID 19700428) is tert-butyl 5-(2-fluorophenyl)-4-morpholin-4-ylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-fluorophenyl)-4-morpholin-4-ylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 5-(2-fluorophenyl)-4-morpholin-4-ylsulfonylpyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1CC(S(=O)(=O)N2CCOCC2)C(c2ccccc2F)N1.
What is the InChIKey of tert-butyl 5-(2-fluorophenyl)-4-morpholin-4-ylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is UNOALIQSUVTFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O5S/c1-19(2,3)27-18(23)15-12-16(28(24,25)22-8-10-26-11-9-22)17(21-15)13-6-4-5-7-14(13)20/h4-7,15-17,21H,8-12H2,1-3H3.
What are the key properties of tert-butyl 5-(2-fluorophenyl)-4-morpholin-4-ylsulfonylpyrrolidine-2-carboxylate?
tert-butyl 5-(2-fluorophenyl)-4-morpholin-4-ylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 414.50 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-fluorophenyl)-4-morpholin-4-ylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 19700428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).