(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid

C6H9F2NO3 — CID 89188661

IUPAC(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC(F)(F)C[C@H]1CO
InChIInChI=1S/C6H9F2NO3/c7-6(8)1-4(2-10)9(3-6)5(11)12/h4,10H,1-3H2,(H,11,12)/t4-/m0/s1
InChIKeyDQQPNTQVNWKIRS-BYPYZUCNSA-N
MW181.14 g/mol
LogP0.37
Rot. Bonds1

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

(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 89188661) has the molecular formula C6H9F2NO3 and a molecular weight of 181.14 g/mol. Its IUPAC name is (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID89188661
Molecular FormulaC6H9F2NO3
Molecular Weight181.14 g/mol
Exact Mass181.06
IUPAC Name(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC(F)(F)C[C@H]1CO
InChIInChI=1S/C6H9F2NO3/c7-6(8)1-4(2-10)9(3-6)5(11)12/h4,10H,1-3H2,(H,11,12)/t4-/m0/s1
InChIKeyDQQPNTQVNWKIRS-BYPYZUCNSA-N
XLogP0.37
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22001352
Tert-butyl 3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10705015
tert-Butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 20648576
[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methanol
CID 64104040
[(2S)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methanol
CID 121597861
Methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 14044109
[(2R)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]methanol
CID 10954178
(2S)-2-(Hydroxymethyl)pyrrolidine-1-carbaldehyde
CID 12349566
(S)-2,2,2-Trifluoro-1-(2-(hydroxymethyl)pyrrolidin-1-yl)ethanone
CID 18660144
2,2,2-Trifluoro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
CID 21964114
5-(Hydroxymethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3,3-diol
CID 57150143
2,2,2-trifluoro-1-[(2R)-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 59089286

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (CID 89188661) is (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is O=C(O)N1CC(F)(F)C[C@H]1CO.
What is the InChIKey of (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is DQQPNTQVNWKIRS-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H9F2NO3/c7-6(8)1-4(2-10)9(3-6)5(11)12/h4,10H,1-3H2,(H,11,12)/t4-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 181.14 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 89188661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).