tert-butyl 2-fluoro-5-methyl-4-(piperidin-4-ylmethoxy)benzoate

C18H26FNO3 — CID 118110442

IUPACtert-butyl 2-fluoro-5-methyl-4-(piperidin-4-ylmethoxy)benzoate
SMILESCc1cc(C(=O)OC(C)(C)C)c(F)cc1OCC1CCNCC1
InChIInChI=1S/C18H26FNO3/c1-12-9-14(17(21)23-18(2,3)4)15(19)10-16(12)22-11-13-5-7-20-8-6-13/h9-10,13,20H,5-8,11H2,1-4H3
InChIKeyKDRNGAKKJMJDKB-UHFFFAOYSA-N
MW323.41 g/mol
LogP3.47
Rot. Bonds4

About tert-butyl 2-fluoro-5-methyl-4-(piperidin-4-ylmethoxy)benzoate

tert-butyl 2-fluoro-5-methyl-4-(piperidin-4-ylmethoxy)benzoate (PubChem CID 118110442) has the molecular formula C18H26FNO3 and a molecular weight of 323.41 g/mol. Its IUPAC name is tert-butyl 2-fluoro-5-methyl-4-(piperidin-4-ylmethoxy)benzoate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-5-methyl-4-(piperidin-4-ylmethoxy)benzoate
PubChem CID118110442
Molecular FormulaC18H26FNO3
Molecular Weight323.41 g/mol
Exact Mass323.19
IUPAC Nametert-butyl 2-fluoro-5-methyl-4-(piperidin-4-ylmethoxy)benzoate
SMILESCc1cc(C(=O)OC(C)(C)C)c(F)cc1OCC1CCNCC1
InChIInChI=1S/C18H26FNO3/c1-12-9-14(17(21)23-18(2,3)4)15(19)10-16(12)22-11-13-5-7-20-8-6-13/h9-10,13,20H,5-8,11H2,1-4H3
InChIKeyKDRNGAKKJMJDKB-UHFFFAOYSA-N
XLogP3.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-fluoro-5-methyl-4-(piperidin-4-ylmethoxy)benzoate 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 tert-butyl 2-fluoro-5-methyl-4-(piperidin-4-ylmethoxy)benzoate?
The IUPAC name of tert-butyl 2-fluoro-5-methyl-4-(piperidin-4-ylmethoxy)benzoate (CID 118110442) is tert-butyl 2-fluoro-5-methyl-4-(piperidin-4-ylmethoxy)benzoate.
What is the SMILES notation for tert-butyl 2-fluoro-5-methyl-4-(piperidin-4-ylmethoxy)benzoate?
The canonical SMILES for tert-butyl 2-fluoro-5-methyl-4-(piperidin-4-ylmethoxy)benzoate is Cc1cc(C(=O)OC(C)(C)C)c(F)cc1OCC1CCNCC1.
What is the InChIKey of tert-butyl 2-fluoro-5-methyl-4-(piperidin-4-ylmethoxy)benzoate?
The InChIKey is KDRNGAKKJMJDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO3/c1-12-9-14(17(21)23-18(2,3)4)15(19)10-16(12)22-11-13-5-7-20-8-6-13/h9-10,13,20H,5-8,11H2,1-4H3.
What are the key properties of tert-butyl 2-fluoro-5-methyl-4-(piperidin-4-ylmethoxy)benzoate?
tert-butyl 2-fluoro-5-methyl-4-(piperidin-4-ylmethoxy)benzoate has a molecular weight of 323.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-5-methyl-4-(piperidin-4-ylmethoxy)benzoate is sourced from PubChem (CID 118110442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).