3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]propanoic acid

C9H15F2NO3 — CID 121204097

IUPAC3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]propanoic acid
SMILESCOCC1CC(F)(F)CN1CCC(=O)O
InChIInChI=1S/C9H15F2NO3/c1-15-5-7-4-9(10,11)6-12(7)3-2-8(13)14/h7H,2-6H2,1H3,(H,13,14)
InChIKeyRONXYLQJVQFEOV-UHFFFAOYSA-N
MW223.22 g/mol
LogP0.82
Rot. Bonds5

About 3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]propanoic acid

3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 121204097) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is 3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]propanoic acid
PubChem CID121204097
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Name3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]propanoic acid
SMILESCOCC1CC(F)(F)CN1CCC(=O)O
InChIInChI=1S/C9H15F2NO3/c1-15-5-7-4-9(10,11)6-12(7)3-2-8(13)14/h7H,2-6H2,1H3,(H,13,14)
InChIKeyRONXYLQJVQFEOV-UHFFFAOYSA-N
XLogP0.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]propanoic acid (CID 121204097) is 3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]propanoic acid is COCC1CC(F)(F)CN1CCC(=O)O.
What is the InChIKey of 3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]propanoic acid?
The InChIKey is RONXYLQJVQFEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3/c1-15-5-7-4-9(10,11)6-12(7)3-2-8(13)14/h7H,2-6H2,1H3,(H,13,14).
What are the key properties of 3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]propanoic acid?
3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 223.22 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 121204097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).