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

C16H28F3N3O5 — CID 175017145

IUPAC2-tert-butyl-4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1C(CNC(=O)C(F)(F)F)N(CCOCCO)CCN1C(=O)O
InChIInChI=1S/C16H28F3N3O5/c1-15(2,3)12-11(10-20-13(24)16(17,18)19)21(6-8-27-9-7-23)4-5-22(12)14(25)26/h11-12,23H,4-10H2,1-3H3,(H,20,24)(H,25,26)
InChIKeyHZGKJKFWIBBGKN-UHFFFAOYSA-N
MW399.41 g/mol
LogP0.75
Rot. Bonds7

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

2-tert-butyl-4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid (PubChem CID 175017145) has the molecular formula C16H28F3N3O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid
PubChem CID175017145
Molecular FormulaC16H28F3N3O5
Molecular Weight399.41 g/mol
Exact Mass399.20
IUPAC Name2-tert-butyl-4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)C1C(CNC(=O)C(F)(F)F)N(CCOCCO)CCN1C(=O)O
InChIInChI=1S/C16H28F3N3O5/c1-15(2,3)12-11(10-20-13(24)16(17,18)19)21(6-8-27-9-7-23)4-5-22(12)14(25)26/h11-12,23H,4-10H2,1-3H3,(H,20,24)(H,25,26)
InChIKeyHZGKJKFWIBBGKN-UHFFFAOYSA-N
XLogP0.75
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 50.75
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-tert-butyl-4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid (CID 175017145) is 2-tert-butyl-4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid is CC(C)(C)C1C(CNC(=O)C(F)(F)F)N(CCOCCO)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid?
The InChIKey is HZGKJKFWIBBGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N3O5/c1-15(2,3)12-11(10-20-13(24)16(17,18)19)21(6-8-27-9-7-23)4-5-22(12)14(25)26/h11-12,23H,4-10H2,1-3H3,(H,20,24)(H,25,26).
What are the key properties of 2-tert-butyl-4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid has a molecular weight of 399.41 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-(2-hydroxyethoxy)ethyl]-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175017145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).