tert-butyl 3-methyl-4-pyridin-3-yl-1-benzofuran-2-carboxylate

C19H19NO3 — CID 68712443

IUPACtert-butyl 3-methyl-4-pyridin-3-yl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)oc2cccc(-c3cccnc3)c12
InChIInChI=1S/C19H19NO3/c1-12-16-14(13-7-6-10-20-11-13)8-5-9-15(16)22-17(12)18(21)23-19(2,3)4/h5-11H,1-4H3
InChIKeyNPZFDVUYVHAATQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.76
Rot. Bonds2

About tert-butyl 3-methyl-4-pyridin-3-yl-1-benzofuran-2-carboxylate

tert-butyl 3-methyl-4-pyridin-3-yl-1-benzofuran-2-carboxylate (PubChem CID 68712443) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-pyridin-3-yl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-pyridin-3-yl-1-benzofuran-2-carboxylate
PubChem CID68712443
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Nametert-butyl 3-methyl-4-pyridin-3-yl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)oc2cccc(-c3cccnc3)c12
InChIInChI=1S/C19H19NO3/c1-12-16-14(13-7-6-10-20-11-13)8-5-9-15(16)22-17(12)18(21)23-19(2,3)4/h5-11H,1-4H3
InChIKeyNPZFDVUYVHAATQ-UHFFFAOYSA-N
XLogP4.76
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-pyridin-3-yl-1-benzofuran-2-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-pyridin-3-yl-1-benzofuran-2-carboxylate (CID 68712443) is tert-butyl 3-methyl-4-pyridin-3-yl-1-benzofuran-2-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-pyridin-3-yl-1-benzofuran-2-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-pyridin-3-yl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OC(C)(C)C)oc2cccc(-c3cccnc3)c12.
What is the InChIKey of tert-butyl 3-methyl-4-pyridin-3-yl-1-benzofuran-2-carboxylate?
The InChIKey is NPZFDVUYVHAATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-12-16-14(13-7-6-10-20-11-13)8-5-9-15(16)22-17(12)18(21)23-19(2,3)4/h5-11H,1-4H3.
What are the key properties of tert-butyl 3-methyl-4-pyridin-3-yl-1-benzofuran-2-carboxylate?
tert-butyl 3-methyl-4-pyridin-3-yl-1-benzofuran-2-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-pyridin-3-yl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 68712443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).