1-[(2S)-pyrrolidine-2-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H15F3N2O3 — CID 55226872

IUPAC1-[(2S)-pyrrolidine-2-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C([C@@H]1CCCN1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O3/c12-11(13,14)10(9(18)19)3-5-16(6-10)8(17)7-2-1-4-15-7/h7,15H,1-6H2,(H,18,19)/t7-,10?/m0/s1
InChIKeyDAXZOVNLAFRRDN-BYDSUWOYSA-N
MW280.25 g/mol
LogP0.60
Rot. Bonds2

About 1-[(2S)-pyrrolidine-2-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(2S)-pyrrolidine-2-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 55226872) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is 1-[(2S)-pyrrolidine-2-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-pyrrolidine-2-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID55226872
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name1-[(2S)-pyrrolidine-2-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C([C@@H]1CCCN1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O3/c12-11(13,14)10(9(18)19)3-5-16(6-10)8(17)7-2-1-4-15-7/h7,15H,1-6H2,(H,18,19)/t7-,10?/m0/s1
InChIKeyDAXZOVNLAFRRDN-BYDSUWOYSA-N
XLogP0.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-pyrrolidine-2-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2S)-pyrrolidine-2-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 55226872) is 1-[(2S)-pyrrolidine-2-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-pyrrolidine-2-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-pyrrolidine-2-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C([C@@H]1CCCN1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[(2S)-pyrrolidine-2-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DAXZOVNLAFRRDN-BYDSUWOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c12-11(13,14)10(9(18)19)3-5-16(6-10)8(17)7-2-1-4-15-7/h7,15H,1-6H2,(H,18,19)/t7-,10?/m0/s1.
What are the key properties of 1-[(2S)-pyrrolidine-2-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(2S)-pyrrolidine-2-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 280.25 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-pyrrolidine-2-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55226872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).