2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C11H17F3N2O5 — CID 103536364

IUPAC2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCOC1CN(C(=O)N(CC(=O)O)CC(F)(F)F)CC1OC
InChIInChI=1S/C11H17F3N2O5/c1-20-7-3-15(4-8(7)21-2)10(19)16(5-9(17)18)6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyNCEGCECVPGLCLX-UHFFFAOYSA-N
MW314.26 g/mol
LogP0.40
Rot. Bonds5

About 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 103536364) has the molecular formula C11H17F3N2O5 and a molecular weight of 314.26 g/mol. Its IUPAC name is 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID103536364
Molecular FormulaC11H17F3N2O5
Molecular Weight314.26 g/mol
Exact Mass314.11
IUPAC Name2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCOC1CN(C(=O)N(CC(=O)O)CC(F)(F)F)CC1OC
InChIInChI=1S/C11H17F3N2O5/c1-20-7-3-15(4-8(7)21-2)10(19)16(5-9(17)18)6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,17,18)
InChIKeyNCEGCECVPGLCLX-UHFFFAOYSA-N
XLogP0.40
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 103536364) is 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is COC1CN(C(=O)N(CC(=O)O)CC(F)(F)F)CC1OC.
What is the InChIKey of 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is NCEGCECVPGLCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O5/c1-20-7-3-15(4-8(7)21-2)10(19)16(5-9(17)18)6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 314.26 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 103536364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).