3-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid

C12H20F3NO3 — CID 169177515

IUPAC3-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid
SMILESCC(C)N1C[C@@H](C(F)(F)F)C[C@H]1COCCC(=O)O
InChIInChI=1S/C12H20F3NO3/c1-8(2)16-6-9(12(13,14)15)5-10(16)7-19-4-3-11(17)18/h8-10H,3-7H2,1-2H3,(H,17,18)/t9-,10-/m0/s1
InChIKeyHJIUYLIVYFWQGV-UWVGGRQHSA-N
MW283.29 g/mol
LogP2.14
Rot. Bonds6

About 3-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid

3-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid (PubChem CID 169177515) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid
PubChem CID169177515
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name3-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid
SMILESCC(C)N1C[C@@H](C(F)(F)F)C[C@H]1COCCC(=O)O
InChIInChI=1S/C12H20F3NO3/c1-8(2)16-6-9(12(13,14)15)5-10(16)7-19-4-3-11(17)18/h8-10H,3-7H2,1-2H3,(H,17,18)/t9-,10-/m0/s1
InChIKeyHJIUYLIVYFWQGV-UWVGGRQHSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
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)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid?
The IUPAC name of 3-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid (CID 169177515) is 3-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 3-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 3-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid is CC(C)N1C[C@@H](C(F)(F)F)C[C@H]1COCCC(=O)O.
What is the InChIKey of 3-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid?
The InChIKey is HJIUYLIVYFWQGV-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-8(2)16-6-9(12(13,14)15)5-10(16)7-19-4-3-11(17)18/h8-10H,3-7H2,1-2H3,(H,17,18)/t9-,10-/m0/s1.
What are the key properties of 3-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid?
3-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-1-propan-2-yl-4-(trifluoromethyl)pyrrolidin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 169177515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).