tert-butyl (2S,4S)-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate

C11H19F2NO5S — CID 58303345

IUPACtert-butyl (2S,4S)-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OS(C)(=O)=O)C[C@H]1C(F)F
InChIInChI=1S/C11H19F2NO5S/c1-11(2,3)18-10(15)14-6-7(19-20(4,16)17)5-8(14)9(12)13/h7-9H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyATQDIJNIQKHIGJ-YUMQZZPRSA-N
MW315.34 g/mol
LogP1.61
Rot. Bonds3

About tert-butyl (2S,4S)-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 58303345) has the molecular formula C11H19F2NO5S and a molecular weight of 315.34 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID58303345
Molecular FormulaC11H19F2NO5S
Molecular Weight315.34 g/mol
Exact Mass315.10
IUPAC Nametert-butyl (2S,4S)-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OS(C)(=O)=O)C[C@H]1C(F)F
InChIInChI=1S/C11H19F2NO5S/c1-11(2,3)18-10(15)14-6-7(19-20(4,16)17)5-8(14)9(12)13/h7-9H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyATQDIJNIQKHIGJ-YUMQZZPRSA-N
XLogP1.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2S,4S)-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 58303345) is tert-butyl (2S,4S)-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](OS(C)(=O)=O)C[C@H]1C(F)F.
What is the InChIKey of tert-butyl (2S,4S)-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is ATQDIJNIQKHIGJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H19F2NO5S/c1-11(2,3)18-10(15)14-6-7(19-20(4,16)17)5-8(14)9(12)13/h7-9H,5-6H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 315.34 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(difluoromethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58303345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).