3-ethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid

C9H12F3NO4 — CID 89462423

IUPAC3-ethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C1CN(C(=O)O)CC1C(F)(F)F
InChIInChI=1S/C9H12F3NO4/c1-2-17-7(14)5-3-13(8(15)16)4-6(5)9(10,11)12/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyTZPCSBZIULBSOZ-UHFFFAOYSA-N
MW255.19 g/mol
LogP1.34
Rot. Bonds2

About 3-ethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid

3-ethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid (PubChem CID 89462423) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is 3-ethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid
PubChem CID89462423
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name3-ethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C1CN(C(=O)O)CC1C(F)(F)F
InChIInChI=1S/C9H12F3NO4/c1-2-17-7(14)5-3-13(8(15)16)4-6(5)9(10,11)12/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyTZPCSBZIULBSOZ-UHFFFAOYSA-N
XLogP1.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-ethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid (CID 89462423) is 3-ethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-ethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-ethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid is CCOC(=O)C1CN(C(=O)O)CC1C(F)(F)F.
What is the InChIKey of 3-ethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is TZPCSBZIULBSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4/c1-2-17-7(14)5-3-13(8(15)16)4-6(5)9(10,11)12/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 3-ethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid?
3-ethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 255.19 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 89462423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).