tert-butyl [(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidin-1-yl] carbonate

C16H24F5NO3 — CID 87416465

IUPACtert-butyl [(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCC[C@H]1/C=C\CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H24F5NO3/c1-14(2,3)24-13(23)25-22-11-7-9-12(22)8-5-4-6-10-15(17,18)16(19,20)21/h5,8,12H,4,6-7,9-11H2,1-3H3/b8-5-/t12-/m1/s1
InChIKeyOZHRGXWOLCBRRM-VVEJJEBESA-N
MW373.36 g/mol
LogP5.24
Rot. Bonds6

About tert-butyl [(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidin-1-yl] carbonate

tert-butyl [(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidin-1-yl] carbonate (PubChem CID 87416465) has the molecular formula C16H24F5NO3 and a molecular weight of 373.36 g/mol. Its IUPAC name is tert-butyl [(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidin-1-yl] carbonate
PubChem CID87416465
Molecular FormulaC16H24F5NO3
Molecular Weight373.36 g/mol
Exact Mass373.17
IUPAC Nametert-butyl [(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CCC[C@H]1/C=C\CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C16H24F5NO3/c1-14(2,3)24-13(23)25-22-11-7-9-12(22)8-5-4-6-10-15(17,18)16(19,20)21/h5,8,12H,4,6-7,9-11H2,1-3H3/b8-5-/t12-/m1/s1
InChIKeyOZHRGXWOLCBRRM-VVEJJEBESA-N
XLogP5.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.36
LogP ≤ 55.24
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)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidin-1-yl] carbonate?
The IUPAC name of tert-butyl [(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidin-1-yl] carbonate (CID 87416465) is tert-butyl [(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidin-1-yl] carbonate is CC(C)(C)OC(=O)ON1CCC[C@H]1/C=C\CCCC(F)(F)C(F)(F)F.
What is the InChIKey of tert-butyl [(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidin-1-yl] carbonate?
The InChIKey is OZHRGXWOLCBRRM-VVEJJEBESA-N. The full InChI is InChI=1S/C16H24F5NO3/c1-14(2,3)24-13(23)25-22-11-7-9-12(22)8-5-4-6-10-15(17,18)16(19,20)21/h5,8,12H,4,6-7,9-11H2,1-3H3/b8-5-/t12-/m1/s1.
What are the key properties of tert-butyl [(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidin-1-yl] carbonate?
tert-butyl [(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidin-1-yl] carbonate has a molecular weight of 373.36 g/mol, XLogP of 5.24, 6 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)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidin-1-yl] carbonate is sourced from PubChem (CID 87416465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).