4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid

C8H11F2NO3 — CID 123425737

IUPAC4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(F)(F)CN1C1COC1
InChIInChI=1S/C8H11F2NO3/c9-8(10)1-6(7(12)13)11(4-8)5-2-14-3-5/h5-6H,1-4H2,(H,12,13)
InChIKeyDTJIREBDFLDYMB-UHFFFAOYSA-N
MW207.18 g/mol
LogP0.18
Rot. Bonds2

About 4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid

4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid (PubChem CID 123425737) has the molecular formula C8H11F2NO3 and a molecular weight of 207.18 g/mol. Its IUPAC name is 4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid
PubChem CID123425737
Molecular FormulaC8H11F2NO3
Molecular Weight207.18 g/mol
Exact Mass207.07
IUPAC Name4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(F)(F)CN1C1COC1
InChIInChI=1S/C8H11F2NO3/c9-8(10)1-6(7(12)13)11(4-8)5-2-14-3-5/h5-6H,1-4H2,(H,12,13)
InChIKeyDTJIREBDFLDYMB-UHFFFAOYSA-N
XLogP0.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxylic acid
CID 42574288
(2s,3s)-Trifluoromethylproline
CID 70063222
1-[(2,2,2-Trifluoroethoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 50990537
(2R)-1-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 91084566
Ethyl 1-(4,4,4-trifluorobutan-2-yl)pyrrolidine-2-carboxylate
CID 86815914
(2S)-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 51983207
(2S)-1-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 53956228
4,4-Difluoro-1-propylpyrrolidine-2-carboxylic acid
CID 57673968
(2S,4S)-4-fluoro-1-propylpyrrolidine-2-carboxylic acid
CID 57673975
(2S,4R)-4-fluoro-1-propylpyrrolidine-2-carboxylic acid
CID 57673977
Methyl 4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylate
CID 67126795
L-Proline,4,4-difluoro-1-(3-oxetanyl)-,methylester
CID 67126796

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid (CID 123425737) is 4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid is O=C(O)C1CC(F)(F)CN1C1COC1.
What is the InChIKey of 4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is DTJIREBDFLDYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO3/c9-8(10)1-6(7(12)13)11(4-8)5-2-14-3-5/h5-6H,1-4H2,(H,12,13).
What are the key properties of 4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid?
4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 207.18 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123425737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).