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

C11H16F3NO4 — CID 63721699

IUPAC4-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)CCOCC(F)(F)F)CC1C(=O)O
InChIInChI=1S/C11H16F3NO4/c1-7-4-15(5-8(7)10(17)18)9(16)2-3-19-6-11(12,13)14/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyASPOILQPDVAPOR-UHFFFAOYSA-N
MW283.25 g/mol
LogP1.13
Rot. Bonds5

About 4-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid

4-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63721699) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is 4-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID63721699
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Name4-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)CCOCC(F)(F)F)CC1C(=O)O
InChIInChI=1S/C11H16F3NO4/c1-7-4-15(5-8(7)10(17)18)9(16)2-3-19-6-11(12,13)14/h7-8H,2-6H2,1H3,(H,17,18)
InChIKeyASPOILQPDVAPOR-UHFFFAOYSA-N
XLogP1.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.13
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 4-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid (CID 63721699) is 4-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid is CC1CN(C(=O)CCOCC(F)(F)F)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ASPOILQPDVAPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-7-4-15(5-8(7)10(17)18)9(16)2-3-19-6-11(12,13)14/h7-8H,2-6H2,1H3,(H,17,18).
What are the key properties of 4-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid?
4-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 283.25 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63721699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).