tert-butyl (2S)-1-(difluoromethylsulfonyl)pyrrolidine-2-carboxylate

C10H17F2NO4S — CID 81004848

IUPACtert-butyl (2S)-1-(difluoromethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1S(=O)(=O)C(F)F
InChIInChI=1S/C10H17F2NO4S/c1-10(2,3)17-8(14)7-5-4-6-13(7)18(15,16)9(11)12/h7,9H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyLANIDMOUCGLODJ-ZETCQYMHSA-N
MW285.31 g/mol
LogP1.34
Rot. Bonds3

About tert-butyl (2S)-1-(difluoromethylsulfonyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(difluoromethylsulfonyl)pyrrolidine-2-carboxylate (PubChem CID 81004848) has the molecular formula C10H17F2NO4S and a molecular weight of 285.31 g/mol. Its IUPAC name is tert-butyl (2S)-1-(difluoromethylsulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(difluoromethylsulfonyl)pyrrolidine-2-carboxylate
PubChem CID81004848
Molecular FormulaC10H17F2NO4S
Molecular Weight285.31 g/mol
Exact Mass285.08
IUPAC Nametert-butyl (2S)-1-(difluoromethylsulfonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1S(=O)(=O)C(F)F
InChIInChI=1S/C10H17F2NO4S/c1-10(2,3)17-8(14)7-5-4-6-13(7)18(15,16)9(11)12/h7,9H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyLANIDMOUCGLODJ-ZETCQYMHSA-N
XLogP1.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(difluoromethylsulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(difluoromethylsulfonyl)pyrrolidine-2-carboxylate (CID 81004848) is tert-butyl (2S)-1-(difluoromethylsulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(difluoromethylsulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(difluoromethylsulfonyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1S(=O)(=O)C(F)F.
What is the InChIKey of tert-butyl (2S)-1-(difluoromethylsulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is LANIDMOUCGLODJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17F2NO4S/c1-10(2,3)17-8(14)7-5-4-6-13(7)18(15,16)9(11)12/h7,9H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(difluoromethylsulfonyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(difluoromethylsulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 285.31 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(difluoromethylsulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 81004848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).