tert-butyl (2R,4R)-3,3-difluoro-2-(hydroxymethyl)-4-(methanesulfonamido)pyrrolidine-1-carboxylate

C11H20F2N2O5S — CID 171548078

IUPACtert-butyl (2R,4R)-3,3-difluoro-2-(hydroxymethyl)-4-(methanesulfonamido)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NS(C)(=O)=O)C(F)(F)[C@H]1CO
InChIInChI=1S/C11H20F2N2O5S/c1-10(2,3)20-9(17)15-5-7(14-21(4,18)19)11(12,13)8(15)6-16/h7-8,14,16H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeyZMPVEJYGVWYKQC-HTQZYQBOSA-N
MW330.35 g/mol
LogP0.15
Rot. Bonds3

About tert-butyl (2R,4R)-3,3-difluoro-2-(hydroxymethyl)-4-(methanesulfonamido)pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-3,3-difluoro-2-(hydroxymethyl)-4-(methanesulfonamido)pyrrolidine-1-carboxylate (PubChem CID 171548078) has the molecular formula C11H20F2N2O5S and a molecular weight of 330.35 g/mol. Its IUPAC name is tert-butyl (2R,4R)-3,3-difluoro-2-(hydroxymethyl)-4-(methanesulfonamido)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-3,3-difluoro-2-(hydroxymethyl)-4-(methanesulfonamido)pyrrolidine-1-carboxylate
PubChem CID171548078
Molecular FormulaC11H20F2N2O5S
Molecular Weight330.35 g/mol
Exact Mass330.11
IUPAC Nametert-butyl (2R,4R)-3,3-difluoro-2-(hydroxymethyl)-4-(methanesulfonamido)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NS(C)(=O)=O)C(F)(F)[C@H]1CO
InChIInChI=1S/C11H20F2N2O5S/c1-10(2,3)20-9(17)15-5-7(14-21(4,18)19)11(12,13)8(15)6-16/h7-8,14,16H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeyZMPVEJYGVWYKQC-HTQZYQBOSA-N
XLogP0.15
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R,4R)-3,3-difluoro-4-(methanesulfonamido)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 171548318
tert-butyl (2R,4R)-4-(cyclopropanecarbonylsulfonylamino)-3,3-difluoro-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 177252460
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
tert-butyl 2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 52911109
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 53484855
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11425669
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11129340
tert-butyl (2S,4S)-4-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 11334108
tert-butyl (2S,3R)-3-(hydroxymethyl)-2-methylazetidine-1-carboxylate
CID 140904862

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-3,3-difluoro-2-(hydroxymethyl)-4-(methanesulfonamido)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-3,3-difluoro-2-(hydroxymethyl)-4-(methanesulfonamido)pyrrolidine-1-carboxylate (CID 171548078) is tert-butyl (2R,4R)-3,3-difluoro-2-(hydroxymethyl)-4-(methanesulfonamido)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-3,3-difluoro-2-(hydroxymethyl)-4-(methanesulfonamido)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-3,3-difluoro-2-(hydroxymethyl)-4-(methanesulfonamido)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](NS(C)(=O)=O)C(F)(F)[C@H]1CO.
What is the InChIKey of tert-butyl (2R,4R)-3,3-difluoro-2-(hydroxymethyl)-4-(methanesulfonamido)pyrrolidine-1-carboxylate?
The InChIKey is ZMPVEJYGVWYKQC-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H20F2N2O5S/c1-10(2,3)20-9(17)15-5-7(14-21(4,18)19)11(12,13)8(15)6-16/h7-8,14,16H,5-6H2,1-4H3/t7-,8-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-3,3-difluoro-2-(hydroxymethyl)-4-(methanesulfonamido)pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-3,3-difluoro-2-(hydroxymethyl)-4-(methanesulfonamido)pyrrolidine-1-carboxylate has a molecular weight of 330.35 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-3,3-difluoro-2-(hydroxymethyl)-4-(methanesulfonamido)pyrrolidine-1-carboxylate is sourced from PubChem (CID 171548078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).