2-tert-butyl-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid

C11H21FN2O2 — CID 174238138

IUPAC2-tert-butyl-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid
SMILESCN1CCN(C(=O)O)C(C(C)(C)C)C1CF
InChIInChI=1S/C11H21FN2O2/c1-11(2,3)9-8(7-12)13(4)5-6-14(9)10(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)
InChIKeyFIIZMVQRAULLBV-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.66
Rot. Bonds1

About 2-tert-butyl-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid

2-tert-butyl-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid (PubChem CID 174238138) has the molecular formula C11H21FN2O2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-tert-butyl-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid
PubChem CID174238138
Molecular FormulaC11H21FN2O2
Molecular Weight232.30 g/mol
Exact Mass232.16
IUPAC Name2-tert-butyl-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid
SMILESCN1CCN(C(=O)O)C(C(C)(C)C)C1CF
InChIInChI=1S/C11H21FN2O2/c1-11(2,3)9-8(7-12)13(4)5-6-14(9)10(15)16/h8-9H,5-7H2,1-4H3,(H,15,16)
InChIKeyFIIZMVQRAULLBV-UHFFFAOYSA-N
XLogP1.66
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid (CID 174238138) is 2-tert-butyl-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid is CN1CCN(C(=O)O)C(C(C)(C)C)C1CF.
What is the InChIKey of 2-tert-butyl-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid?
The InChIKey is FIIZMVQRAULLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FN2O2/c1-11(2,3)9-8(7-12)13(4)5-6-14(9)10(15)16/h8-9H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 2-tert-butyl-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid?
2-tert-butyl-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid has a molecular weight of 232.30 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(fluoromethyl)-4-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 174238138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).