(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylic acid

C12H16F5NO2 — CID 88536584

IUPAC(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H]1/C=C\CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F5NO2/c13-11(14,12(15,16)17)7-3-1-2-5-9-6-4-8-18(9)10(19)20/h2,5,9H,1,3-4,6-8H2,(H,19,20)/b5-2-/t9-/m1/s1
InChIKeyHQWGUUWYYZXKCF-JHYPKJRRSA-N
MW301.26 g/mol
LogP4.05
Rot. Bonds5

About (2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylic acid

(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylic acid (PubChem CID 88536584) has the molecular formula C12H16F5NO2 and a molecular weight of 301.26 g/mol. Its IUPAC name is (2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylic acid
PubChem CID88536584
Molecular FormulaC12H16F5NO2
Molecular Weight301.26 g/mol
Exact Mass301.11
IUPAC Name(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H]1/C=C\CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H16F5NO2/c13-11(14,12(15,16)17)7-3-1-2-5-9-6-4-8-18(9)10(19)20/h2,5,9H,1,3-4,6-8H2,(H,19,20)/b5-2-/t9-/m1/s1
InChIKeyHQWGUUWYYZXKCF-JHYPKJRRSA-N
XLogP4.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 54.05
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)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylic acid (CID 88536584) is (2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC[C@H]1/C=C\CCCC(F)(F)C(F)(F)F.
What is the InChIKey of (2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylic acid?
The InChIKey is HQWGUUWYYZXKCF-JHYPKJRRSA-N. The full InChI is InChI=1S/C12H16F5NO2/c13-11(14,12(15,16)17)7-3-1-2-5-9-6-4-8-18(9)10(19)20/h2,5,9H,1,3-4,6-8H2,(H,19,20)/b5-2-/t9-/m1/s1.
What are the key properties of (2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylic acid has a molecular weight of 301.26 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(Z)-6,6,7,7,7-pentafluorohept-1-enyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 88536584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).