(2S)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carboxylic acid

C8H13F2NO2 — CID 122498444

IUPAC(2S)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)N1CC(F)(F)C[C@H]1C(=O)O
InChIInChI=1S/C8H13F2NO2/c1-5(2)11-4-8(9,10)3-6(11)7(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)/t6-/m0/s1
InChIKeyOHPFSODYKANCHV-LURJTMIESA-N
MW193.19 g/mol
LogP1.19
Rot. Bonds2

About (2S)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carboxylic acid

(2S)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 122498444) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carboxylic acid
PubChem CID122498444
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Name(2S)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)N1CC(F)(F)C[C@H]1C(=O)O
InChIInChI=1S/C8H13F2NO2/c1-5(2)11-4-8(9,10)3-6(11)7(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)/t6-/m0/s1
InChIKeyOHPFSODYKANCHV-LURJTMIESA-N
XLogP1.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-Acetyl-L-proline
CID 66141
(-)-Stachydrine
CID 115244
N-Methyl-L-proline
CID 643474
N-acetyl-D-proline
CID 719436
N,N-Dimethylproline
CID 448301
1-Methylpyrrolidine-2-carboxylic acid
CID 557
D-proline betaine
CID 7016562
DL-Acetylproline
CID 322640
(2R)-1-methylpyrrolidine-2-carboxylic acid
CID 854034
1,1-Dimethylpyrrolidin-1-Ium-2-Carboxylate
CID 554
1-Butanoylpyrrolidine-2-carboxylic acid
CID 90941
1-(Trifluoroacetyl)pyrrolidine-2-carboxylic acid
CID 597112

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carboxylic acid (CID 122498444) is (2S)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carboxylic acid is CC(C)N1CC(F)(F)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is OHPFSODYKANCHV-LURJTMIESA-N. The full InChI is InChI=1S/C8H13F2NO2/c1-5(2)11-4-8(9,10)3-6(11)7(12)13/h5-6H,3-4H2,1-2H3,(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carboxylic acid?
(2S)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 193.19 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122498444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).