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

C8H13F2NO3 — CID 170357108

IUPAC4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC(F)(F)CC1CCCO
InChIInChI=1S/C8H13F2NO3/c9-8(10)4-6(2-1-3-12)11(5-8)7(13)14/h6,12H,1-5H2,(H,13,14)
InChIKeyXVTFMFVYBFEOQJ-UHFFFAOYSA-N
MW209.19 g/mol
LogP1.15
Rot. Bonds3

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

4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid (PubChem CID 170357108) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid
PubChem CID170357108
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Name4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC(F)(F)CC1CCCO
InChIInChI=1S/C8H13F2NO3/c9-8(10)4-6(2-1-3-12)11(5-8)7(13)14/h6,12H,1-5H2,(H,13,14)
InChIKeyXVTFMFVYBFEOQJ-UHFFFAOYSA-N
XLogP1.15
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid (CID 170357108) is 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid is O=C(O)N1CC(F)(F)CC1CCCO.
What is the InChIKey of 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid?
The InChIKey is XVTFMFVYBFEOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO3/c9-8(10)4-6(2-1-3-12)11(5-8)7(13)14/h6,12H,1-5H2,(H,13,14).
What are the key properties of 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid?
4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid has a molecular weight of 209.19 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170357108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).