3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid

C11H18F3NO3 — CID 102785409

IUPAC3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(CCCOCC(F)(F)F)C1C(=O)O
InChIInChI=1S/C11H18F3NO3/c1-8-3-5-15(9(8)10(16)17)4-2-6-18-7-11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyWXPFQOJVDKEODH-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.75
Rot. Bonds6

About 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid

3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid (PubChem CID 102785409) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid
PubChem CID102785409
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid
SMILESCC1CCN(CCCOCC(F)(F)F)C1C(=O)O
InChIInChI=1S/C11H18F3NO3/c1-8-3-5-15(9(8)10(16)17)4-2-6-18-7-11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyWXPFQOJVDKEODH-UHFFFAOYSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.75
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-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid (CID 102785409) is 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid is CC1CCN(CCCOCC(F)(F)F)C1C(=O)O.
What is the InChIKey of 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WXPFQOJVDKEODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-8-3-5-15(9(8)10(16)17)4-2-6-18-7-11(12,13)14/h8-9H,2-7H2,1H3,(H,16,17).
What are the key properties of 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid?
3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 269.26 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102785409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).