tert-butyl 2-[3-(2,3,4,5,6-pentafluorophenoxy)sulfonylpropyl]pyrrolidine-1-carboxylate;ethane

C20H28F5NO5S — CID 143985763

IUPACtert-butyl 2-[3-(2,3,4,5,6-pentafluorophenoxy)sulfonylpropyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCCC1CCCS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H22F5NO5S.C2H6/c1-18(2,3)28-17(25)24-8-4-6-10(24)7-5-9-30(26,27)29-16-14(22)12(20)11(19)13(21)15(16)23;1-2/h10H,4-9H2,1-3H3;1-2H3
InChIKeyUJFXPYUAZXHLKJ-UHFFFAOYSA-N
MW489.50 g/mol
LogP5.30
Rot. Bonds6

About tert-butyl 2-[3-(2,3,4,5,6-pentafluorophenoxy)sulfonylpropyl]pyrrolidine-1-carboxylate;ethane

tert-butyl 2-[3-(2,3,4,5,6-pentafluorophenoxy)sulfonylpropyl]pyrrolidine-1-carboxylate;ethane (PubChem CID 143985763) has the molecular formula C20H28F5NO5S and a molecular weight of 489.50 g/mol. Its IUPAC name is tert-butyl 2-[3-(2,3,4,5,6-pentafluorophenoxy)sulfonylpropyl]pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[3-(2,3,4,5,6-pentafluorophenoxy)sulfonylpropyl]pyrrolidine-1-carboxylate;ethane
PubChem CID143985763
Molecular FormulaC20H28F5NO5S
Molecular Weight489.50 g/mol
Exact Mass489.16
IUPAC Nametert-butyl 2-[3-(2,3,4,5,6-pentafluorophenoxy)sulfonylpropyl]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCCC1CCCS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H22F5NO5S.C2H6/c1-18(2,3)28-17(25)24-8-4-6-10(24)7-5-9-30(26,27)29-16-14(22)12(20)11(19)13(21)15(16)23;1-2/h10H,4-9H2,1-3H3;1-2H3
InChIKeyUJFXPYUAZXHLKJ-UHFFFAOYSA-N
XLogP5.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
tert-butyl 2-[2-(4,4,5,5,5-pentafluoropentylsulfonyl)ethyl]pyrrolidine-1-carboxylate
CID 123819636
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137
tert-butyl (2R)-2-(3-aminopropyl)piperidine-1-carboxylate
CID 34178148
tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate
CID 162403053
tert-butyl 2-(5-methoxy-5-oxopentyl)pyrrolidine-1-carboxylate
CID 151430695
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate
CID 11068638
tert-butyl (2R)-2-(4-ethoxy-4-oxobutyl)pyrrolidine-1-carboxylate
CID 162409838
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2,3,4,5,6-pentafluorophenoxy)sulfonylpropyl]pyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 2-[3-(2,3,4,5,6-pentafluorophenoxy)sulfonylpropyl]pyrrolidine-1-carboxylate;ethane (CID 143985763) is tert-butyl 2-[3-(2,3,4,5,6-pentafluorophenoxy)sulfonylpropyl]pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 2-[3-(2,3,4,5,6-pentafluorophenoxy)sulfonylpropyl]pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 2-[3-(2,3,4,5,6-pentafluorophenoxy)sulfonylpropyl]pyrrolidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCCC1CCCS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of tert-butyl 2-[3-(2,3,4,5,6-pentafluorophenoxy)sulfonylpropyl]pyrrolidine-1-carboxylate;ethane?
The InChIKey is UJFXPYUAZXHLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F5NO5S.C2H6/c1-18(2,3)28-17(25)24-8-4-6-10(24)7-5-9-30(26,27)29-16-14(22)12(20)11(19)13(21)15(16)23;1-2/h10H,4-9H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 2-[3-(2,3,4,5,6-pentafluorophenoxy)sulfonylpropyl]pyrrolidine-1-carboxylate;ethane?
tert-butyl 2-[3-(2,3,4,5,6-pentafluorophenoxy)sulfonylpropyl]pyrrolidine-1-carboxylate;ethane has a molecular weight of 489.50 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2,3,4,5,6-pentafluorophenoxy)sulfonylpropyl]pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 143985763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).