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

C12H17F3N2O3 — CID 63715351

IUPAC1-(4-methylpyrrolidine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1CNCC1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O3/c1-7-4-16-5-8(7)9(18)17-3-2-11(6-17,10(19)20)12(13,14)15/h7-8,16H,2-6H2,1H3,(H,19,20)
InChIKeyILDVNXSRMRPAIB-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.71
Rot. Bonds2

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

1-(4-methylpyrrolidine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63715351) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 1-(4-methylpyrrolidine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylpyrrolidine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63715351
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name1-(4-methylpyrrolidine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1CNCC1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H17F3N2O3/c1-7-4-16-5-8(7)9(18)17-3-2-11(6-17,10(19)20)12(13,14)15/h7-8,16H,2-6H2,1H3,(H,19,20)
InChIKeyILDVNXSRMRPAIB-UHFFFAOYSA-N
XLogP0.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpyrrolidine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-methylpyrrolidine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63715351) is 1-(4-methylpyrrolidine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-methylpyrrolidine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-methylpyrrolidine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC1CNCC1C(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(4-methylpyrrolidine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ILDVNXSRMRPAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-7-4-16-5-8(7)9(18)17-3-2-11(6-17,10(19)20)12(13,14)15/h7-8,16H,2-6H2,1H3,(H,19,20).
What are the key properties of 1-(4-methylpyrrolidine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(4-methylpyrrolidine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpyrrolidine-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63715351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).