1-(oxane-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H16F3NO4 — CID 63709593

IUPAC1-(oxane-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(C1CCOCC1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H16F3NO4/c13-12(14,15)11(10(18)19)3-4-16(7-11)9(17)8-1-5-20-6-2-8/h8H,1-7H2,(H,18,19)
InChIKeyUONVANHSLPPSLX-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.28
Rot. Bonds2

About 1-(oxane-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(oxane-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709593) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is 1-(oxane-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(oxane-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709593
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Name1-(oxane-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(C1CCOCC1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H16F3NO4/c13-12(14,15)11(10(18)19)3-4-16(7-11)9(17)8-1-5-20-6-2-8/h8H,1-7H2,(H,18,19)
InChIKeyUONVANHSLPPSLX-UHFFFAOYSA-N
XLogP1.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(oxane-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(oxane-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709593) is 1-(oxane-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(oxane-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(oxane-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(C1CCOCC1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(oxane-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UONVANHSLPPSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO4/c13-12(14,15)11(10(18)19)3-4-16(7-11)9(17)8-1-5-20-6-2-8/h8H,1-7H2,(H,18,19).
What are the key properties of 1-(oxane-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(oxane-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 295.26 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxane-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).