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

C10H16F3NO3 — CID 79371346

IUPAC2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1CCOCC(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-7-8(9(15)16)2-3-14(7)4-5-17-6-10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyUCFOIGKUMMQFHP-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.36
Rot. Bonds5

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

2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 79371346) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID79371346
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1CCOCC(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-7-8(9(15)16)2-3-14(7)4-5-17-6-10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyUCFOIGKUMMQFHP-UHFFFAOYSA-N
XLogP1.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.36
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 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxylic acid (CID 79371346) is 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1CCOCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UCFOIGKUMMQFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-7-8(9(15)16)2-3-14(7)4-5-17-6-10(11,12)13/h7-8H,2-6H2,1H3,(H,15,16).
What are the key properties of 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxylic acid?
2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 255.24 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79371346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).