tert-butyl 2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine-1-carboxylate

C16H26F5NO4S — CID 123819636

IUPACtert-butyl 2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCS(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H26F5NO4S/c1-14(2,3)26-13(23)22-9-4-6-12(22)7-11-27(24,25)10-5-8-15(17,18)16(19,20)21/h12H,4-11H2,1-3H3
InChIKeyPKTWZQYDJXUQAI-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.17
Rot. Bonds7

About tert-butyl 2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 123819636) has the molecular formula C16H26F5NO4S and a molecular weight of 423.44 g/mol. Its IUPAC name is tert-butyl 2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine-1-carboxylate
PubChem CID123819636
Molecular FormulaC16H26F5NO4S
Molecular Weight423.44 g/mol
Exact Mass423.15
IUPAC Nametert-butyl 2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCS(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H26F5NO4S/c1-14(2,3)26-13(23)22-9-4-6-12(22)7-11-27(24,25)10-5-8-15(17,18)16(19,20)21/h12H,4-11H2,1-3H3
InChIKeyPKTWZQYDJXUQAI-UHFFFAOYSA-N
XLogP4.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[3-(2,3,4,5,6-pentafluorophenoxy)sulfonylpropyl]pyrrolidine-1-carboxylate;ethane
CID 143985763
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
tert-butyl 2-[2-[(3-methoxy-3-methylbutyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 107244579
tert-butyl 2-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate
CID 151430695
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
propan-2-yl (2R)-2-[3-(3,3,3-trifluoropropylsulfonyl)propyl]pyrrolidine-1-carboxylate
CID 144798197
tert-butyl (2R)-2-(2-piperidin-4-ylethyl)pyrrolidine-1-carboxylate
CID 155820775
tert-butyl (2S)-2-(2-piperidin-4-ylethyl)pyrrolidine-1-carboxylate
CID 155822623
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 98057049
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine-1-carboxylate (CID 123819636) is tert-butyl 2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CCS(=O)(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is PKTWZQYDJXUQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F5NO4S/c1-14(2,3)26-13(23)22-9-4-6-12(22)7-11-27(24,25)10-5-8-15(17,18)16(19,20)21/h12H,4-11H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123819636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).