4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid

C12H20F3N3O5 — CID 90043225

IUPAC4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CCOCCO)C(CNC(=O)C(F)(F)F)C1
InChIInChI=1S/C12H20F3N3O5/c13-12(14,15)10(20)16-7-9-8-18(11(21)22)2-1-17(9)3-5-23-6-4-19/h9,19H,1-8H2,(H,16,20)(H,21,22)
InChIKeyAHQKUVIJTQDSDJ-UHFFFAOYSA-N
MW343.30 g/mol
LogP-0.66
Rot. Bonds7

About 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid

4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid (PubChem CID 90043225) has the molecular formula C12H20F3N3O5 and a molecular weight of 343.30 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid
PubChem CID90043225
Molecular FormulaC12H20F3N3O5
Molecular Weight343.30 g/mol
Exact Mass343.14
IUPAC Name4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CCOCCO)C(CNC(=O)C(F)(F)F)C1
InChIInChI=1S/C12H20F3N3O5/c13-12(14,15)10(20)16-7-9-8-18(11(21)22)2-1-17(9)3-5-23-6-4-19/h9,19H,1-8H2,(H,16,20)(H,21,22)
InChIKeyAHQKUVIJTQDSDJ-UHFFFAOYSA-N
XLogP-0.66
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 5-0.66
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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Related Compounds

2,2,2-Trifluoro-N-((1-(2-(2-hydroxyethoxy)ethyl)piperazin-2-yl)methyl)acetamide
CID 86711150
Tert-butyl 4-(2-(2-hydroxyethoxy)ethyl)-3-((2,2,2-trifluoroacetamido)methyl)piperazine-1-carboxylate
CID 86711151
3-amino-N-(2-morpholin-4-ylethyl)propanamide;2,2,2-trifluoroacetic acid
CID 87723328
2-amino-N-(3-morpholin-4-ylpropyl)acetamide;2,2,2-trifluoroacetic acid
CID 87723469
N-[[4-tert-butyl-1-[2-(2-hydroxyethoxy)ethyl]piperazin-2-yl]methyl]-2,2,2-trifluoroacetamide
CID 90041377
3-[[(2,2,2-Trifluoroacetyl)amino]methyl]morpholine-4-carboxylic acid
CID 154299096
2-Tert-butyl-4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid
CID 175017145
3-(Aminomethyl)-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxylic acid
CID 89978317
(2R,5R)-5-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxymethyl]-2-methylpiperazine-1-carboxylic acid
CID 156430720
(2R,5R)-5-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxymethyl]-2-methylpiperazine-1-carboxylic acid
CID 156430808
2-[2-[(1,4-Dimethylpiperazin-2-yl)methylamino]-2-oxoethoxy]acetic acid
CID 63898368
2-hydroxyethyl N-(1-morpholin-4-ylpropan-2-yl)carbamate
CID 79345792

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid (CID 90043225) is 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(CCOCCO)C(CNC(=O)C(F)(F)F)C1.
What is the InChIKey of 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid?
The InChIKey is AHQKUVIJTQDSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O5/c13-12(14,15)10(20)16-7-9-8-18(11(21)22)2-1-17(9)3-5-23-6-4-19/h9,19H,1-8H2,(H,16,20)(H,21,22).
What are the key properties of 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid?
4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid has a molecular weight of 343.30 g/mol, XLogP of -0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 90043225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).