2-[2-(dimethylamino)ethoxy]-N-[(3S)-pyrrolidin-3-yl]acetamide;2,2,2-trifluoroacetic acid

C12H22F3N3O4 — CID 67242570

IUPAC2-[2-(dimethylamino)ethoxy]-N-[(3S)-pyrrolidin-3-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOCC(=O)N[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H21N3O2.C2HF3O2/c1-13(2)5-6-15-8-10(14)12-9-3-4-11-7-9;3-2(4,5)1(6)7/h9,11H,3-8H2,1-2H3,(H,12,14);(H,6,7)/t9-;/m0./s1
InChIKeyOLLQJXIZWVZRPY-FVGYRXGTSA-N
MW329.32 g/mol
LogP-0.32
Rot. Bonds6

About 2-[2-(dimethylamino)ethoxy]-N-[(3S)-pyrrolidin-3-yl]acetamide;2,2,2-trifluoroacetic acid

2-[2-(dimethylamino)ethoxy]-N-[(3S)-pyrrolidin-3-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 67242570) has the molecular formula C12H22F3N3O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethoxy]-N-[(3S)-pyrrolidin-3-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethoxy]-N-[(3S)-pyrrolidin-3-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID67242570
Molecular FormulaC12H22F3N3O4
Molecular Weight329.32 g/mol
Exact Mass329.16
IUPAC Name2-[2-(dimethylamino)ethoxy]-N-[(3S)-pyrrolidin-3-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCOCC(=O)N[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H21N3O2.C2HF3O2/c1-13(2)5-6-15-8-10(14)12-9-3-4-11-7-9;3-2(4,5)1(6)7/h9,11H,3-8H2,1-2H3,(H,12,14);(H,6,7)/t9-;/m0./s1
InChIKeyOLLQJXIZWVZRPY-FVGYRXGTSA-N
XLogP-0.32
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[2-(dimethylamino)ethoxy]-N-[(3S)-pyrrolidin-3-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethoxy]-N-[(3S)-pyrrolidin-3-yl]acetamide;2,2,2-trifluoroacetic acid (CID 67242570) is 2-[2-(dimethylamino)ethoxy]-N-[(3S)-pyrrolidin-3-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethoxy]-N-[(3S)-pyrrolidin-3-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethoxy]-N-[(3S)-pyrrolidin-3-yl]acetamide;2,2,2-trifluoroacetic acid is CN(C)CCOCC(=O)N[C@H]1CCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(dimethylamino)ethoxy]-N-[(3S)-pyrrolidin-3-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is OLLQJXIZWVZRPY-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H21N3O2.C2HF3O2/c1-13(2)5-6-15-8-10(14)12-9-3-4-11-7-9;3-2(4,5)1(6)7/h9,11H,3-8H2,1-2H3,(H,12,14);(H,6,7)/t9-;/m0./s1.
What are the key properties of 2-[2-(dimethylamino)ethoxy]-N-[(3S)-pyrrolidin-3-yl]acetamide;2,2,2-trifluoroacetic acid?
2-[2-(dimethylamino)ethoxy]-N-[(3S)-pyrrolidin-3-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 329.32 g/mol, XLogP of -0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethoxy]-N-[(3S)-pyrrolidin-3-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67242570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).