(2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-methylpropanoic acid

C9H15F2NO3 — CID 154936293

IUPAC(2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-methylpropanoic acid
SMILESC[C@@H](COC[C@@H]1CC(F)(F)CN1)C(=O)O
InChIInChI=1S/C9H15F2NO3/c1-6(8(13)14)3-15-4-7-2-9(10,11)5-12-7/h6-7,12H,2-5H2,1H3,(H,13,14)/t6-,7-/m0/s1
InChIKeyAICGXWHGHZEJMI-BQBZGAKWSA-N
MW223.22 g/mol
LogP0.72
Rot. Bonds5

About (2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-methylpropanoic acid

(2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-methylpropanoic acid (PubChem CID 154936293) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is (2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-methylpropanoic acid
PubChem CID154936293
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Name(2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-methylpropanoic acid
SMILESC[C@@H](COC[C@@H]1CC(F)(F)CN1)C(=O)O
InChIInChI=1S/C9H15F2NO3/c1-6(8(13)14)3-15-4-7-2-9(10,11)5-12-7/h6-7,12H,2-5H2,1H3,(H,13,14)/t6-,7-/m0/s1
InChIKeyAICGXWHGHZEJMI-BQBZGAKWSA-N
XLogP0.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-methylpropanoic acid (CID 154936293) is (2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-methylpropanoic acid is C[C@@H](COC[C@@H]1CC(F)(F)CN1)C(=O)O.
What is the InChIKey of (2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is AICGXWHGHZEJMI-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H15F2NO3/c1-6(8(13)14)3-15-4-7-2-9(10,11)5-12-7/h6-7,12H,2-5H2,1H3,(H,13,14)/t6-,7-/m0/s1.
What are the key properties of (2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-methylpropanoic acid?
(2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 223.22 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 154936293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).