2-tert-butyl-4-fluoropiperidine-1,4-dicarboxylic acid;4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid

C18H30F2N2O7 — CID 157443652

IUPAC2-tert-butyl-4-fluoropiperidine-1,4-dicarboxylic acid;4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(F)(C(=O)O)CCN1C(=O)O.O=C(O)N1CCC(F)(CO)CC1
InChIInChI=1S/C11H18FNO4.C7H12FNO3/c1-10(2,3)7-6-11(12,8(14)15)4-5-13(7)9(16)17;8-7(5-10)1-3-9(4-2-7)6(11)12/h7H,4-6H2,1-3H3,(H,14,15)(H,16,17);10H,1-5H2,(H,11,12)
InChIKeyBRYUVINLUPZESA-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.43
Rot. Bonds2

About 2-tert-butyl-4-fluoropiperidine-1,4-dicarboxylic acid;4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid

2-tert-butyl-4-fluoropiperidine-1,4-dicarboxylic acid;4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid (PubChem CID 157443652) has the molecular formula C18H30F2N2O7 and a molecular weight of 424.44 g/mol. Its IUPAC name is 2-tert-butyl-4-fluoropiperidine-1,4-dicarboxylic acid;4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-fluoropiperidine-1,4-dicarboxylic acid;4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid
PubChem CID157443652
Molecular FormulaC18H30F2N2O7
Molecular Weight424.44 g/mol
Exact Mass424.20
IUPAC Name2-tert-butyl-4-fluoropiperidine-1,4-dicarboxylic acid;4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(F)(C(=O)O)CCN1C(=O)O.O=C(O)N1CCC(F)(CO)CC1
InChIInChI=1S/C11H18FNO4.C7H12FNO3/c1-10(2,3)7-6-11(12,8(14)15)4-5-13(7)9(16)17;8-7(5-10)1-3-9(4-2-7)6(11)12/h7H,4-6H2,1-3H3,(H,14,15)(H,16,17);10H,1-5H2,(H,11,12)
InChIKeyBRYUVINLUPZESA-UHFFFAOYSA-N
XLogP2.43
TPSA138.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-4-fluoropiperidine-1,4-dicarboxylic acid;4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-fluoropiperidine-1,4-dicarboxylic acid;4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-fluoropiperidine-1,4-dicarboxylic acid;4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid (CID 157443652) is 2-tert-butyl-4-fluoropiperidine-1,4-dicarboxylic acid;4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-fluoropiperidine-1,4-dicarboxylic acid;4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-fluoropiperidine-1,4-dicarboxylic acid;4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid is CC(C)(C)C1CC(F)(C(=O)O)CCN1C(=O)O.O=C(O)N1CCC(F)(CO)CC1.
What is the InChIKey of 2-tert-butyl-4-fluoropiperidine-1,4-dicarboxylic acid;4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid?
The InChIKey is BRYUVINLUPZESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO4.C7H12FNO3/c1-10(2,3)7-6-11(12,8(14)15)4-5-13(7)9(16)17;8-7(5-10)1-3-9(4-2-7)6(11)12/h7H,4-6H2,1-3H3,(H,14,15)(H,16,17);10H,1-5H2,(H,11,12).
What are the key properties of 2-tert-butyl-4-fluoropiperidine-1,4-dicarboxylic acid;4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid?
2-tert-butyl-4-fluoropiperidine-1,4-dicarboxylic acid;4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid has a molecular weight of 424.44 g/mol, XLogP of 2.43, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-fluoropiperidine-1,4-dicarboxylic acid;4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 157443652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).