3-[[(2S,4S)-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid

C9H14F3NO3 — CID 170199036

IUPAC3-[[(2S,4S)-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid
SMILESO=C(O)CCOC[C@@H]1C[C@H](C(F)(F)F)CN1
InChIInChI=1S/C9H14F3NO3/c10-9(11,12)6-3-7(13-4-6)5-16-2-1-8(14)15/h6-7,13H,1-5H2,(H,14,15)/t6-,7-/m0/s1
InChIKeyOZMRLNPSYFRZTA-BQBZGAKWSA-N
MW241.21 g/mol
LogP1.02
Rot. Bonds5

About 3-[[(2S,4S)-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid

3-[[(2S,4S)-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 170199036) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 3-[[(2S,4S)-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,4S)-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid
PubChem CID170199036
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name3-[[(2S,4S)-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid
SMILESO=C(O)CCOC[C@@H]1C[C@H](C(F)(F)F)CN1
InChIInChI=1S/C9H14F3NO3/c10-9(11,12)6-3-7(13-4-6)5-16-2-1-8(14)15/h6-7,13H,1-5H2,(H,14,15)/t6-,7-/m0/s1
InChIKeyOZMRLNPSYFRZTA-BQBZGAKWSA-N
XLogP1.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2S,4S)-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid (CID 170199036) is 3-[[(2S,4S)-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2S,4S)-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2S,4S)-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid is O=C(O)CCOC[C@@H]1C[C@H](C(F)(F)F)CN1.
What is the InChIKey of 3-[[(2S,4S)-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid?
The InChIKey is OZMRLNPSYFRZTA-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H14F3NO3/c10-9(11,12)6-3-7(13-4-6)5-16-2-1-8(14)15/h6-7,13H,1-5H2,(H,14,15)/t6-,7-/m0/s1.
What are the key properties of 3-[[(2S,4S)-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid?
3-[[(2S,4S)-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 170199036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).