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

C13H18F5NO2 — CID 173379492

IUPAC(2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H]1C=CCCCCC(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)/t10-/m1/s1
InChIKeyRWTCVLCKGXPWLI-SNVBAGLBSA-N
MW315.28 g/mol
LogP4.44
Rot. Bonds6

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

(2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylic acid (PubChem CID 173379492) has the molecular formula C13H18F5NO2 and a molecular weight of 315.28 g/mol. Its IUPAC name is (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylic acid
PubChem CID173379492
Molecular FormulaC13H18F5NO2
Molecular Weight315.28 g/mol
Exact Mass315.13
IUPAC Name(2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H]1C=CCCCCC(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)/t10-/m1/s1
InChIKeyRWTCVLCKGXPWLI-SNVBAGLBSA-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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Related Compounds

(2R)-2-(3-hydroxyprop-1-enyl)pyrrolidine-1-carboxylic acid
CID 69317593
2-(2-sulfamoylethenyl)pyrrolidine-1-carboxylic acid
CID 154997321
1-(2-but-1-enylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
CID 57358326
benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate
CID 102467264
tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162399038
tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate
CID 126844522
(2R)-2-(2,2-dibromoethenyl)pyrrolidine-1-carboxylic acid
CID 18644464
2-[(E)-2-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]ethenyl]pyrrolidine-1-carboxylic acid
CID 175164867
5,5,6,6,6-pentafluorohexanoic acid
CID 12017059
tert-butyl 2-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 162398405
2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylic acid
CID 175961804
2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]pyrrolidine-1-carboxylic acid
CID 174227082

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylic acid (CID 173379492) is (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylic acid is O=C(O)N1CCC[C@H]1C=CCCCCC(F)(F)C(F)(F)F.
What is the InChIKey of (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylic acid?
The InChIKey is RWTCVLCKGXPWLI-SNVBAGLBSA-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)/t10-/m1/s1.
What are the key properties of (2S)-2-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylic acid?
(2S)-2-(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-(7,7,8,8,8-pentafluorooct-1-enyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 173379492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).