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

C9H16F2N2O3 — CID 154936207

IUPAC(2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-(methylamino)propanoic acid
SMILESCN[C@@H](COC[C@@H]1CC(F)(F)CN1)C(=O)O
InChIInChI=1S/C9H16F2N2O3/c1-12-7(8(14)15)4-16-3-6-2-9(10,11)5-13-6/h6-7,12-13H,2-5H2,1H3,(H,14,15)/t6-,7-/m0/s1
InChIKeySSRKTPMCYFJJLG-BQBZGAKWSA-N
MW238.23 g/mol
LogP-0.33
Rot. Bonds6

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

(2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-(methylamino)propanoic acid (PubChem CID 154936207) has the molecular formula C9H16F2N2O3 and a molecular weight of 238.23 g/mol. Its IUPAC name is (2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-(methylamino)propanoic acid
PubChem CID154936207
Molecular FormulaC9H16F2N2O3
Molecular Weight238.23 g/mol
Exact Mass238.11
IUPAC Name(2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-(methylamino)propanoic acid
SMILESCN[C@@H](COC[C@@H]1CC(F)(F)CN1)C(=O)O
InChIInChI=1S/C9H16F2N2O3/c1-12-7(8(14)15)4-16-3-6-2-9(10,11)5-13-6/h6-7,12-13H,2-5H2,1H3,(H,14,15)/t6-,7-/m0/s1
InChIKeySSRKTPMCYFJJLG-BQBZGAKWSA-N
XLogP-0.33
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-(methylamino)propanoic acid (CID 154936207) is (2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-(methylamino)propanoic acid is CN[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-(methylamino)propanoic acid?
The InChIKey is SSRKTPMCYFJJLG-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H16F2N2O3/c1-12-7(8(14)15)4-16-3-6-2-9(10,11)5-13-6/h6-7,12-13H,2-5H2,1H3,(H,14,15)/t6-,7-/m0/s1.
What are the key properties of (2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-(methylamino)propanoic acid?
(2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-(methylamino)propanoic acid has a molecular weight of 238.23 g/mol, XLogP of -0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-2-(methylamino)propanoic acid is sourced from PubChem (CID 154936207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).