2-tert-butyl-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid

C16H23FN2O2 — CID 71145686

IUPAC2-tert-butyl-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
SMILESCc1cc(F)ccc1C1NCCN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C16H23FN2O2/c1-10-9-11(17)5-6-12(10)13-14(16(2,3)4)19(15(20)21)8-7-18-13/h5-6,9,13-14,18H,7-8H2,1-4H3,(H,20,21)
InChIKeySSVMIYAMTUGMML-UHFFFAOYSA-N
MW294.37 g/mol
LogP3.17
Rot. Bonds1

About 2-tert-butyl-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid

2-tert-butyl-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid (PubChem CID 71145686) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-tert-butyl-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
PubChem CID71145686
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name2-tert-butyl-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
SMILESCc1cc(F)ccc1C1NCCN(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C16H23FN2O2/c1-10-9-11(17)5-6-12(10)13-14(16(2,3)4)19(15(20)21)8-7-18-13/h5-6,9,13-14,18H,7-8H2,1-4H3,(H,20,21)
InChIKeySSVMIYAMTUGMML-UHFFFAOYSA-N
XLogP3.17
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid (CID 71145686) is 2-tert-butyl-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid is Cc1cc(F)ccc1C1NCCN(C(=O)O)C1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
The InChIKey is SSVMIYAMTUGMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-10-9-11(17)5-6-12(10)13-14(16(2,3)4)19(15(20)21)8-7-18-13/h5-6,9,13-14,18H,7-8H2,1-4H3,(H,20,21).
What are the key properties of 2-tert-butyl-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
2-tert-butyl-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid has a molecular weight of 294.37 g/mol, XLogP of 3.17, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 71145686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).