(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylic acid

C8H12F2N2O3 — CID 69300234

IUPAC(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylic acid
SMILESCN(C)C(=O)[C@@H]1CC(F)(F)CN1C(=O)O
InChIInChI=1S/C8H12F2N2O3/c1-11(2)6(13)5-3-8(9,10)4-12(5)7(14)15/h5H,3-4H2,1-2H3,(H,14,15)/t5-/m0/s1
InChIKeyZZWVXMZLVQTCGU-YFKPBYRVSA-N
MW222.19 g/mol
LogP0.46
Rot. Bonds1

About (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylic acid

(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylic acid (PubChem CID 69300234) has the molecular formula C8H12F2N2O3 and a molecular weight of 222.19 g/mol. Its IUPAC name is (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylic acid
PubChem CID69300234
Molecular FormulaC8H12F2N2O3
Molecular Weight222.19 g/mol
Exact Mass222.08
IUPAC Name(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylic acid
SMILESCN(C)C(=O)[C@@H]1CC(F)(F)CN1C(=O)O
InChIInChI=1S/C8H12F2N2O3/c1-11(2)6(13)5-3-8(9,10)4-12(5)7(14)15/h5H,3-4H2,1-2H3,(H,14,15)/t5-/m0/s1
InChIKeyZZWVXMZLVQTCGU-YFKPBYRVSA-N
XLogP0.46
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.19
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylic acid (CID 69300234) is (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylic acid is CN(C)C(=O)[C@@H]1CC(F)(F)CN1C(=O)O.
What is the InChIKey of (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylic acid?
The InChIKey is ZZWVXMZLVQTCGU-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12F2N2O3/c1-11(2)6(13)5-3-8(9,10)4-12(5)7(14)15/h5H,3-4H2,1-2H3,(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylic acid?
(2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylic acid has a molecular weight of 222.19 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylcarbamoyl)-4,4-difluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69300234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).