(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylic acid

C13H18F5NO2 — CID 88536662

IUPAC(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H]1/C=C\CCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H18F5NO2/c14-12(15,13(16,17)18)8-4-2-1-3-6-10-7-5-9-19(10)11(20)21/h3,6,10H,1-2,4-5,7-9H2,(H,20,21)/b6-3-/t10-/m1/s1
InChIKeyRWTCVLCKGXPWLI-XICOKMJESA-N
MW315.28 g/mol
LogP4.44
Rot. Bonds6

About (2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylic acid

(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylic acid (PubChem CID 88536662) has the molecular formula C13H18F5NO2 and a molecular weight of 315.28 g/mol. Its IUPAC name is (2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylic acid
PubChem CID88536662
Molecular FormulaC13H18F5NO2
Molecular Weight315.28 g/mol
Exact Mass315.13
IUPAC Name(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H]1/C=C\CCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C13H18F5NO2/c14-12(15,13(16,17)18)8-4-2-1-3-6-10-7-5-9-19(10)11(20)21/h3,6,10H,1-2,4-5,7-9H2,(H,20,21)/b6-3-/t10-/m1/s1
InChIKeyRWTCVLCKGXPWLI-XICOKMJESA-N
XLogP4.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylic acid (CID 88536662) is (2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC[C@H]1/C=C\CCCCC(F)(F)C(F)(F)F.
What is the InChIKey of (2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylic acid?
The InChIKey is RWTCVLCKGXPWLI-XICOKMJESA-N. The full InChI is InChI=1S/C13H18F5NO2/c14-12(15,13(16,17)18)8-4-2-1-3-6-10-7-5-9-19(10)11(20)21/h3,6,10H,1-2,4-5,7-9H2,(H,20,21)/b6-3-/t10-/m1/s1.
What are the key properties of (2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylic acid has a molecular weight of 315.28 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(Z)-7,7,8,8,8-pentafluorooct-1-enyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 88536662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).