(2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylic acid

C9H8F7NO3 — CID 14275154

IUPAC(2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F7NO3/c10-7(11,8(12,13)9(14,15)16)6(20)17-3-1-2-4(17)5(18)19/h4H,1-3H2,(H,18,19)/t4-/m0/s1
InChIKeyOTOUOXFWXXRTEM-BYPYZUCNSA-N
MW311.15 g/mol
LogP1.89
Rot. Bonds3

About (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 14275154) has the molecular formula C9H8F7NO3 and a molecular weight of 311.15 g/mol. Its IUPAC name is (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylic acid
PubChem CID14275154
Molecular FormulaC9H8F7NO3
Molecular Weight311.15 g/mol
Exact Mass311.04
IUPAC Name(2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H8F7NO3/c10-7(11,8(12,13)9(14,15)16)6(20)17-3-1-2-4(17)5(18)19/h4H,1-3H2,(H,18,19)/t4-/m0/s1
InChIKeyOTOUOXFWXXRTEM-BYPYZUCNSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-Acetyl-L-proline
CID 66141
N-acetyl-D-proline
CID 719436
1-formyl-L-proline
CID 96434
DL-Acetylproline
CID 322640
1-(2,2-Dimethylpropanoyl)pyrrolidine-2-carboxylic acid
CID 2740698
1-Butanoylpyrrolidine-2-carboxylic acid
CID 90941
Isobutyrylproline
CID 15324300
1-(Trifluoroacetyl)pyrrolidine-2-carboxylic acid
CID 597112
1-Propionylpyrrolidine-2-carboxylic acid
CID 3614637
1-Butan-2-yl-5-oxopyrrolidine-2-carboxylic acid
CID 6624620
5-Oxo-1-(propan-2-yl)pyrrolidine-2-carboxylic acid
CID 4154053
L-Proline, 1-(2,2-dimethyl-1-oxopropyl)-
CID 760054

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylic acid (CID 14275154) is (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OTOUOXFWXXRTEM-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H8F7NO3/c10-7(11,8(12,13)9(14,15)16)6(20)17-3-1-2-4(17)5(18)19/h4H,1-3H2,(H,18,19)/t4-/m0/s1.
What are the key properties of (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 311.15 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,2,3,3,4,4,4-heptafluorobutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14275154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).