1-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H19F3N2O3 — CID 63708194

IUPAC1-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CCN2CCOCC2)C1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)11(10(18)19)1-2-17(9-11)4-3-16-5-7-20-8-6-16/h1-9H2,(H,18,19)
InChIKeyARJPFYBJYNHEIP-UHFFFAOYSA-N
MW296.29 g/mol
LogP0.66
Rot. Bonds4

About 1-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708194) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708194
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name1-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(CCN2CCOCC2)C1
InChIInChI=1S/C12H19F3N2O3/c13-12(14,15)11(10(18)19)1-2-17(9-11)4-3-16-5-7-20-8-6-16/h1-9H2,(H,18,19)
InChIKeyARJPFYBJYNHEIP-UHFFFAOYSA-N
XLogP0.66
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 55164812
1-(2-Propan-2-yloxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227081
3-[[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]methyl]oxolane-3-carboxylic acid
CID 62967578
3-Ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 63148331
4,4,4-Trifluoro-3-(3-morpholin-4-ylpyrrolidin-1-yl)butanoic acid
CID 63531477
1-(2-Methoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708195
1-[2-(3-Methylbutoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708394
1-(2-Butoxyethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708395
1-Morpholin-4-ylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708542
1-(2-Morpholin-4-yl-2-oxoethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709094
1-(2-Piperidin-1-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709642
1-[2-(2,2,2-Trifluoroethoxy)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709645

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708194) is 1-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(CCN2CCOCC2)C1.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ARJPFYBJYNHEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c13-12(14,15)11(10(18)19)1-2-17(9-11)4-3-16-5-7-20-8-6-16/h1-9H2,(H,18,19).
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).