tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

C23H29FN2O5S — CID 24994336

IUPACtert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3F)nc2)CC1
InChIInChI=1S/C23H29FN2O5S/c1-23(2,3)31-22(27)26-11-9-16(10-12-26)15-30-17-5-8-21(25-14-17)19-7-6-18(13-20(19)24)32(4,28)29/h5-8,13-14,16H,9-12,15H2,1-4H3
InChIKeyICWGCSBEPKCTAY-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.32
Rot. Bonds5

About tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 24994336) 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-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID24994336
Molecular FormulaC23H29FN2O5S
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC Nametert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3F)nc2)CC1
InChIInChI=1S/C23H29FN2O5S/c1-23(2,3)31-22(27)26-11-9-16(10-12-26)15-30-17-5-8-21(25-14-17)19-7-6-18(13-20(19)24)32(4,28)29/h5-8,13-14,16H,9-12,15H2,1-4H3
InChIKeyICWGCSBEPKCTAY-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-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 24994336) is tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccc(-c3ccc(S(C)(=O)=O)cc3F)nc2)CC1.
What is the InChIKey of tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is ICWGCSBEPKCTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5S/c1-23(2,3)31-22(27)26-11-9-16(10-12-26)15-30-17-5-8-21(25-14-17)19-7-6-18(13-20(19)24)32(4,28)29/h5-8,13-14,16H,9-12,15H2,1-4H3.
What are the key properties of tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]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-methylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 24994336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).