4-fluoro-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylic acid

C7H12FNO3 — CID 90158256

IUPAC4-fluoro-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylic acid
SMILESCC1C(F)CN(C(=O)O)C1CO
InChIInChI=1S/C7H12FNO3/c1-4-5(8)2-9(7(11)12)6(4)3-10/h4-6,10H,2-3H2,1H3,(H,11,12)
InChIKeyBLKWTBCXFVXUFG-UHFFFAOYSA-N
MW177.17 g/mol
LogP0.32
Rot. Bonds1

About 4-fluoro-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylic acid

4-fluoro-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylic acid (PubChem CID 90158256) has the molecular formula C7H12FNO3 and a molecular weight of 177.17 g/mol. Its IUPAC name is 4-fluoro-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylic acid
PubChem CID90158256
Molecular FormulaC7H12FNO3
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Name4-fluoro-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylic acid
SMILESCC1C(F)CN(C(=O)O)C1CO
InChIInChI=1S/C7H12FNO3/c1-4-5(8)2-9(7(11)12)6(4)3-10/h4-6,10H,2-3H2,1H3,(H,11,12)
InChIKeyBLKWTBCXFVXUFG-UHFFFAOYSA-N
XLogP0.32
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of 4-fluoro-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylic acid (CID 90158256) is 4-fluoro-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-fluoro-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-fluoro-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylic acid is CC1C(F)CN(C(=O)O)C1CO.
What is the InChIKey of 4-fluoro-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylic acid?
The InChIKey is BLKWTBCXFVXUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNO3/c1-4-5(8)2-9(7(11)12)6(4)3-10/h4-6,10H,2-3H2,1H3,(H,11,12).
What are the key properties of 4-fluoro-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylic acid?
4-fluoro-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylic acid has a molecular weight of 177.17 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90158256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).