tert-butyl (2S)-2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C17H22F2N2O5S — CID 2444238

IUPACtert-butyl (2S)-2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H22F2N2O5S/c1-17(2,3)26-16(23)21-10-4-5-13(21)14(22)20-11-6-8-12(9-7-11)27(24,25)15(18)19/h6-9,13,15H,4-5,10H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyDPLGMLDRONXOMO-ZDUSSCGKSA-N
MW404.44 g/mol
LogP3.02
Rot. Bonds4

About tert-butyl (2S)-2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 2444238) has the molecular formula C17H22F2N2O5S and a molecular weight of 404.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID2444238
Molecular FormulaC17H22F2N2O5S
Molecular Weight404.44 g/mol
Exact Mass404.12
IUPAC Nametert-butyl (2S)-2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C17H22F2N2O5S/c1-17(2,3)26-16(23)21-10-4-5-13(21)14(22)20-11-6-8-12(9-7-11)27(24,25)15(18)19/h6-9,13,15H,4-5,10H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyDPLGMLDRONXOMO-ZDUSSCGKSA-N
XLogP3.02
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 2444238) is tert-butyl (2S)-2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DPLGMLDRONXOMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22F2N2O5S/c1-17(2,3)26-16(23)21-10-4-5-13(21)14(22)20-11-6-8-12(9-7-11)27(24,25)15(18)19/h6-9,13,15H,4-5,10H2,1-3H3,(H,20,22)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 2444238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).