1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H18F3NO3 — CID 63709825

IUPAC1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CC2CCOCC2)C1
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)11(10(17)18)3-4-16(8-11)7-9-1-5-19-6-2-9/h9H,1-8H2,(H,17,18)
InChIKeyZBURUUTXGHYODS-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.75
Rot. Bonds3

About 1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709825) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709825
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CC2CCOCC2)C1
InChIInChI=1S/C12H18F3NO3/c13-12(14,15)11(10(17)18)3-4-16(8-11)7-9-1-5-19-6-2-9/h9H,1-8H2,(H,17,18)
InChIKeyZBURUUTXGHYODS-UHFFFAOYSA-N
XLogP1.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709825) is 1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(CC2CCOCC2)C1.
What is the InChIKey of 1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZBURUUTXGHYODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c13-12(14,15)11(10(17)18)3-4-16(8-11)7-9-1-5-19-6-2-9/h9H,1-8H2,(H,17,18).
What are the key properties of 1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).