tert-butyl 4-methyl-4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate

C25H30N2O5S — CID 86694586

IUPACtert-butyl 4-methyl-4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(c2cc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc3o2)CC1
InChIInChI=1S/C25H30N2O5S/c1-24(2,3)32-23(28)27-12-10-25(4,11-13-27)22-15-18-14-20(26-16-21(18)31-22)17-6-8-19(9-7-17)33(5,29)30/h6-9,14-16H,10-13H2,1-5H3
InChIKeyZCOVRALDKRKUNL-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.19
Rot. Bonds3

About tert-butyl 4-methyl-4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate

tert-butyl 4-methyl-4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 86694586) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID86694586
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC Nametert-butyl 4-methyl-4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(c2cc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc3o2)CC1
InChIInChI=1S/C25H30N2O5S/c1-24(2,3)32-23(28)27-12-10-25(4,11-13-27)22-15-18-14-20(26-16-21(18)31-22)17-6-8-19(9-7-17)33(5,29)30/h6-9,14-16H,10-13H2,1-5H3
InChIKeyZCOVRALDKRKUNL-UHFFFAOYSA-N
XLogP5.19
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (CID 86694586) is tert-butyl 4-methyl-4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(c2cc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc3o2)CC1.
What is the InChIKey of tert-butyl 4-methyl-4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is ZCOVRALDKRKUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5S/c1-24(2,3)32-23(28)27-12-10-25(4,11-13-27)22-15-18-14-20(26-16-21(18)31-22)17-6-8-19(9-7-17)33(5,29)30/h6-9,14-16H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-methyl-4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-methyl-4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 470.59 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 86694586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).