tert-butyl 4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidine-1-carboxylate

C23H29FN2O5S — CID 44612242

IUPACtert-butyl 4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(COc3ccc(S(C)(=O)=O)cc3F)n2)CC1
InChIInChI=1S/C23H29FN2O5S/c1-23(2,3)31-22(27)26-12-10-16(11-13-26)20-7-5-6-17(25-20)15-30-21-9-8-18(14-19(21)24)32(4,28)29/h5-9,14,16H,10-13,15H2,1-4H3
InChIKeyXAXJBHUYEZGBOH-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.32
Rot. Bonds5

About tert-butyl 4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 44612242) has the molecular formula C23H29FN2O5S and a molecular weight of 464.56 g/mol. Its IUPAC name is tert-butyl 4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidine-1-carboxylate
PubChem CID44612242
Molecular FormulaC23H29FN2O5S
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC Nametert-butyl 4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cccc(COc3ccc(S(C)(=O)=O)cc3F)n2)CC1
InChIInChI=1S/C23H29FN2O5S/c1-23(2,3)31-22(27)26-12-10-16(11-13-26)20-7-5-6-17(25-20)15-30-21-9-8-18(14-19(21)24)32(4,28)29/h5-9,14,16H,10-13,15H2,1-4H3
InChIKeyXAXJBHUYEZGBOH-UHFFFAOYSA-N
XLogP4.32
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidine-1-carboxylate (CID 44612242) is tert-butyl 4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cccc(COc3ccc(S(C)(=O)=O)cc3F)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidine-1-carboxylate?
The InChIKey is XAXJBHUYEZGBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5S/c1-23(2,3)31-22(27)26-12-10-16(11-13-26)20-7-5-6-17(25-20)15-30-21-9-8-18(14-19(21)24)32(4,28)29/h5-9,14,16H,10-13,15H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(2-fluoro-4-methylsulfonylphenoxy)methyl]-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 44612242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).