(2S)-4,4-difluoro-1-nitrosopyrrolidine-2-carboxylic acid

C5H6F2N2O3 — CID 131982571

IUPAC(2S)-4,4-difluoro-1-nitrosopyrrolidine-2-carboxylic acid
SMILESO=NN1CC(F)(F)C[C@H]1C(=O)O
InChIInChI=1S/C5H6F2N2O3/c6-5(7)1-3(4(10)11)9(2-5)8-12/h3H,1-2H2,(H,10,11)/t3-/m0/s1
InChIKeyAFPZDZNBZWOETK-VKHMYHEASA-N
MW180.11 g/mol
LogP0.46
Rot. Bonds2

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

(2S)-4,4-difluoro-1-nitrosopyrrolidine-2-carboxylic acid (PubChem CID 131982571) has the molecular formula C5H6F2N2O3 and a molecular weight of 180.11 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-nitrosopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-nitrosopyrrolidine-2-carboxylic acid
PubChem CID131982571
Molecular FormulaC5H6F2N2O3
Molecular Weight180.11 g/mol
Exact Mass180.03
IUPAC Name(2S)-4,4-difluoro-1-nitrosopyrrolidine-2-carboxylic acid
SMILESO=NN1CC(F)(F)C[C@H]1C(=O)O
InChIInChI=1S/C5H6F2N2O3/c6-5(7)1-3(4(10)11)9(2-5)8-12/h3H,1-2H2,(H,10,11)/t3-/m0/s1
InChIKeyAFPZDZNBZWOETK-VKHMYHEASA-N
XLogP0.46
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.11
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid
CID 146299858
1-nitrosoazetidine-2-carboxylic acid
CID 542270
4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid
CID 123425737
2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid
CID 174189890
1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 22717183
(2S,4S)-4-hydroxy-1-nitrosopyrrolidine-2-carboxylic acid
CID 11953390
1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone
CID 21015975
4,4-difluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 68760287
[(2R)-4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl]-methylborinic acid
CID 140740932
4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 144633725
5-fluoro-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 167180309
4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid;propane
CID 144633724

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-nitrosopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4,4-difluoro-1-nitrosopyrrolidine-2-carboxylic acid (CID 131982571) is (2S)-4,4-difluoro-1-nitrosopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4,4-difluoro-1-nitrosopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4,4-difluoro-1-nitrosopyrrolidine-2-carboxylic acid is O=NN1CC(F)(F)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4,4-difluoro-1-nitrosopyrrolidine-2-carboxylic acid?
The InChIKey is AFPZDZNBZWOETK-VKHMYHEASA-N. The full InChI is InChI=1S/C5H6F2N2O3/c6-5(7)1-3(4(10)11)9(2-5)8-12/h3H,1-2H2,(H,10,11)/t3-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-nitrosopyrrolidine-2-carboxylic acid?
(2S)-4,4-difluoro-1-nitrosopyrrolidine-2-carboxylic acid has a molecular weight of 180.11 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-nitrosopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 131982571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).