tert-butyl (2S)-2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate

C16H24F5NO2 — CID 123990485

IUPACtert-butyl (2S)-2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C=CCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H24F5NO2/c1-14(2,3)24-13(23)22-11-7-9-12(22)8-5-4-6-10-15(17,18)16(19,20)21/h5,8,12H,4,6-7,9-11H2,1-3H3/t12-/m1/s1
InChIKeyYBCVLZYHULNZHQ-GFCCVEGCSA-N
MW357.36 g/mol
LogP5.31
Rot. Bonds5

About tert-butyl (2S)-2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate (PubChem CID 123990485) has the molecular formula C16H24F5NO2 and a molecular weight of 357.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate
PubChem CID123990485
Molecular FormulaC16H24F5NO2
Molecular Weight357.36 g/mol
Exact Mass357.17
IUPAC Nametert-butyl (2S)-2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C=CCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H24F5NO2/c1-14(2,3)24-13(23)22-11-7-9-12(22)8-5-4-6-10-15(17,18)16(19,20)21/h5,8,12H,4,6-7,9-11H2,1-3H3/t12-/m1/s1
InChIKeyYBCVLZYHULNZHQ-GFCCVEGCSA-N
XLogP5.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.36
LogP ≤ 55.31
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 (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 (5R)-2-ethenyl-5-methylpyrrolidine-1-carboxylate
CID 90048569
tert-butyl (S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylate
CID 86666685
tert-butyl (S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylate
CID 86666687
tert-butyl [(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidin-1-yl] carbonate
CID 87416465
tert-butyl (2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylate
CID 88544093
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
tert-butyl 4,4-difluoro-2-[(E)-2-methoxyethenyl]pyrrolidine-1-carboxylate
CID 121483144
Tert-butyl 4,4-difluoro-2-(2-methoxyvinyl)pyrrolidine-1-carboxylate
CID 131748743

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate (CID 123990485) is tert-butyl (2S)-2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C=CCCCC(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate?
The InChIKey is YBCVLZYHULNZHQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24F5NO2/c1-14(2,3)24-13(23)22-11-7-9-12(22)8-5-4-6-10-15(17,18)16(19,20)21/h5,8,12H,4,6-7,9-11H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (2S)-2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate has a molecular weight of 357.36 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(6,6,7,7,7-pentafluorohept-1-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123990485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).