tert-butyl (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate

C17H26F5NO2 — CID 86666687

IUPACtert-butyl (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C=CCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C17H26F5NO2/c1-15(2,3)25-14(24)23-12-8-10-13(23)9-6-4-5-7-11-16(18,19)17(20,21)22/h6,9,13H,4-5,7-8,10-12H2,1-3H3/t13-/m1/s1
InChIKeyLTYMWVGBCPQYCT-CYBMUJFWSA-N
MW371.39 g/mol
LogP5.70
Rot. Bonds6

About tert-butyl (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate (PubChem CID 86666687) has the molecular formula C17H26F5NO2 and a molecular weight of 371.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate
PubChem CID86666687
Molecular FormulaC17H26F5NO2
Molecular Weight371.39 g/mol
Exact Mass371.19
IUPAC Nametert-butyl (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C=CCCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C17H26F5NO2/c1-15(2,3)25-14(24)23-12-8-10-13(23)9-6-4-5-7-11-16(18,19)17(20,21)22/h6,9,13H,4-5,7-8,10-12H2,1-3H3/t13-/m1/s1
InChIKeyLTYMWVGBCPQYCT-CYBMUJFWSA-N
XLogP5.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.39
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 9-azabicyclo[4.2.1]non-3-ene-9-carboxylate
CID 73001265
tert-butyl (1R,4S)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 10488092
Tert-butyl 7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 15411266
tert-butyl (S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylate
CID 86666685
tert-butyl [(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidin-1-yl] carbonate
CID 87416403
(2S)-2-[(E)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylic acid
CID 88536609
(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylic acid
CID 88536662
tert-butyl (2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylate
CID 88544093
tert-butyl N-(4,4-difluoronona-1,8-dien-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 88647104
Tert-butyl 2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate
CID 91325166
Tert-butyl 2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate
CID 91502677
Tert-butyl 3-(trifluoromethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 118008373

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate (CID 86666687) is tert-butyl (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C=CCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate?
The InChIKey is LTYMWVGBCPQYCT-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H26F5NO2/c1-15(2,3)25-14(24)23-12-8-10-13(23)9-6-4-5-7-11-16(18,19)17(20,21)22/h6,9,13H,4-5,7-8,10-12H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86666687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).