tert-butyl [(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidin-1-yl] carbonate

C17H26F5NO3 — CID 87416403

IUPACtert-butyl [(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCC[C@H]1/C=C\CCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C17H26F5NO3/c1-15(2,3)25-14(24)26-23-12-8-10-13(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/b9-6-/t13-/m1/s1
InChIKeyBMYONYGUXMWROI-OYVUYXNMSA-N
MW387.39 g/mol
LogP5.63
Rot. Bonds7

About tert-butyl [(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidin-1-yl] carbonate

tert-butyl [(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidin-1-yl] carbonate (PubChem CID 87416403) has the molecular formula C17H26F5NO3 and a molecular weight of 387.39 g/mol. Its IUPAC name is tert-butyl [(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidin-1-yl] carbonate
PubChem CID87416403
Molecular FormulaC17H26F5NO3
Molecular Weight387.39 g/mol
Exact Mass387.18
IUPAC Nametert-butyl [(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCC[C@H]1/C=C\CCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C17H26F5NO3/c1-15(2,3)25-14(24)26-23-12-8-10-13(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/b9-6-/t13-/m1/s1
InChIKeyBMYONYGUXMWROI-OYVUYXNMSA-N
XLogP5.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.39
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidin-1-yl] carbonate?
The IUPAC name of tert-butyl [(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidin-1-yl] carbonate (CID 87416403) is tert-butyl [(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidin-1-yl] carbonate is CC(C)(C)OC(=O)ON1CCC[C@H]1/C=C\CCCCC(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl [(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidin-1-yl] carbonate?
The InChIKey is BMYONYGUXMWROI-OYVUYXNMSA-N. The full InChI is InChI=1S/C17H26F5NO3/c1-15(2,3)25-14(24)26-23-12-8-10-13(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/b9-6-/t13-/m1/s1.
What are the key properties of tert-butyl [(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidin-1-yl] carbonate?
tert-butyl [(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidin-1-yl] carbonate has a molecular weight of 387.39 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidin-1-yl] carbonate is sourced from PubChem (CID 87416403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).