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

C24H28N2O5S — CID 67973622

IUPACtert-butyl 4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc3o2)CC1
InChIInChI=1S/C24H28N2O5S/c1-24(2,3)31-23(27)26-11-9-17(10-12-26)21-14-18-13-20(25-15-22(18)30-21)16-5-7-19(8-6-16)32(4,28)29/h5-8,13-15,17H,9-12H2,1-4H3
InChIKeyUEZBTFQGYCNVEB-UHFFFAOYSA-N
MW456.56 g/mol
LogP5.01
Rot. Bonds3

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

tert-butyl 4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 67973622) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is tert-butyl 4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID67973622
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Nametert-butyl 4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc3o2)CC1
InChIInChI=1S/C24H28N2O5S/c1-24(2,3)31-23(27)26-11-9-17(10-12-26)21-14-18-13-20(25-15-22(18)30-21)16-5-7-19(8-6-16)32(4,28)29/h5-8,13-15,17H,9-12H2,1-4H3
InChIKeyUEZBTFQGYCNVEB-UHFFFAOYSA-N
XLogP5.01
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate (CID 67973622) is tert-butyl 4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc3o2)CC1.
What is the InChIKey of tert-butyl 4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is UEZBTFQGYCNVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-24(2,3)31-23(27)26-11-9-17(10-12-26)21-14-18-13-20(25-15-22(18)30-21)16-5-7-19(8-6-16)32(4,28)29/h5-8,13-15,17H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 456.56 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4-methylsulfonylphenyl)furo[2,3-c]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67973622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).