1-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H20F3NO3 — CID 63708395

IUPAC1-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCOCCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-2-3-7-19-8-6-16-5-4-11(9-16,10(17)18)12(13,14)15/h2-9H2,1H3,(H,17,18)
InChIKeyBVRRKMKPCCIBOE-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.14
Rot. Bonds7

About 1-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708395) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708395
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name1-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCOCCN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-2-3-7-19-8-6-16-5-4-11(9-16,10(17)18)12(13,14)15/h2-9H2,1H3,(H,17,18)
InChIKeyBVRRKMKPCCIBOE-UHFFFAOYSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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 1-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708395) is 1-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCCOCCN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BVRRKMKPCCIBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-2-3-7-19-8-6-16-5-4-11(9-16,10(17)18)12(13,14)15/h2-9H2,1H3,(H,17,18).
What are the key properties of 1-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).