2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid

C7H11F2NO3 — CID 121204059

IUPAC2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CC(F)(F)CC1CO
InChIInChI=1S/C7H11F2NO3/c8-7(9)1-5(3-11)10(4-7)2-6(12)13/h5,11H,1-4H2,(H,12,13)
InChIKeyZRVAFCGWIBUUEN-UHFFFAOYSA-N
MW195.16 g/mol
LogP-0.23
Rot. Bonds3

About 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid

2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid (PubChem CID 121204059) has the molecular formula C7H11F2NO3 and a molecular weight of 195.16 g/mol. Its IUPAC name is 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid
PubChem CID121204059
Molecular FormulaC7H11F2NO3
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Name2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CC(F)(F)CC1CO
InChIInChI=1S/C7H11F2NO3/c8-7(9)1-5(3-11)10(4-7)2-6(12)13/h5,11H,1-4H2,(H,12,13)
InChIKeyZRVAFCGWIBUUEN-UHFFFAOYSA-N
XLogP-0.23
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxylic acid
CID 42574288
2-(2-(Hydroxymethyl)pyrrolidin-1-yl)acetic acid
CID 53401908
(2s,3s)-Trifluoromethylproline
CID 70063222
2-(2-(Hydroxymethyl)pyrrolidin-1-yl)acetic acid; trifluoroacetic acid
CID 165672165
(2R)-1-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 91084566
N-(b-hydroxyethyl)pyrrolidine-2-carboxylic acid
CID 14482398
(2S)-1-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 53956228
(S)-4,4-Difluoro-1-methylpyrrolidine-2-carboxylic acid
CID 67317569
4,4-Difluoro-1-methylpyrrolidine-2-carboxylic acid
CID 67317570
1-(Difluoromethyl)pyrrolidine-2-carboxylic acid
CID 68784141
(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 89188661
4,4-Difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 89852560

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid (CID 121204059) is 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid is O=C(O)CN1CC(F)(F)CC1CO.
What is the InChIKey of 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid?
The InChIKey is ZRVAFCGWIBUUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO3/c8-7(9)1-5(3-11)10(4-7)2-6(12)13/h5,11H,1-4H2,(H,12,13).
What are the key properties of 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid?
2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 195.16 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 121204059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).