1-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H21F3N2O2 — CID 63710898

IUPAC1-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CCCN2CCCC2)C1
InChIInChI=1S/C13H21F3N2O2/c14-13(15,16)12(11(19)20)4-9-18(10-12)8-3-7-17-5-1-2-6-17/h1-10H2,(H,19,20)
InChIKeyIVBOMLSWPCKRBL-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.81
Rot. Bonds5

About 1-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710898) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 1-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710898
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Name1-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CCCN2CCCC2)C1
InChIInChI=1S/C13H21F3N2O2/c14-13(15,16)12(11(19)20)4-9-18(10-12)8-3-7-17-5-1-2-6-17/h1-10H2,(H,19,20)
InChIKeyIVBOMLSWPCKRBL-UHFFFAOYSA-N
XLogP1.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710898) is 1-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(CCCN2CCCC2)C1.
What is the InChIKey of 1-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IVBOMLSWPCKRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2/c14-13(15,16)12(11(19)20)4-9-18(10-12)8-3-7-17-5-1-2-6-17/h1-10H2,(H,19,20).
What are the key properties of 1-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 294.32 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).