1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H19F3N2O4 — CID 63709098

IUPAC1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOCCNC(=O)C(C)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O4/c1-8(9(18)16-4-6-21-2)17-5-3-11(7-17,10(19)20)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyMIOZPTGDSXFWPB-UHFFFAOYSA-N
MW312.29 g/mol
LogP0.48
Rot. Bonds6

About 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709098) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709098
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOCCNC(=O)C(C)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O4/c1-8(9(18)16-4-6-21-2)17-5-3-11(7-17,10(19)20)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyMIOZPTGDSXFWPB-UHFFFAOYSA-N
XLogP0.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709098) is 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COCCNC(=O)C(C)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MIOZPTGDSXFWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-8(9(18)16-4-6-21-2)17-5-3-11(7-17,10(19)20)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).