tert-butyl 7-iodo-1,1-dimethyl-3,4-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate

C18H22INO3 — CID 67324040

IUPACtert-butyl 7-iodo-1,1-dimethyl-3,4-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(oc3cc(I)ccc23)C1(C)C
InChIInChI=1S/C18H22INO3/c1-17(2,3)23-16(21)20-9-8-13-12-7-6-11(19)10-14(12)22-15(13)18(20,4)5/h6-7,10H,8-9H2,1-5H3
InChIKeyYLHSXEXRYXFBGE-UHFFFAOYSA-N
MW427.28 g/mol
LogP5.07
Rot. Bonds

About tert-butyl 7-iodo-1,1-dimethyl-3,4-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate

tert-butyl 7-iodo-1,1-dimethyl-3,4-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate (PubChem CID 67324040) has the molecular formula C18H22INO3 and a molecular weight of 427.28 g/mol. Its IUPAC name is tert-butyl 7-iodo-1,1-dimethyl-3,4-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-iodo-1,1-dimethyl-3,4-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate
PubChem CID67324040
Molecular FormulaC18H22INO3
Molecular Weight427.28 g/mol
Exact Mass427.06
IUPAC Nametert-butyl 7-iodo-1,1-dimethyl-3,4-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(oc3cc(I)ccc23)C1(C)C
InChIInChI=1S/C18H22INO3/c1-17(2,3)23-16(21)20-9-8-13-12-7-6-11(19)10-14(12)22-15(13)18(20,4)5/h6-7,10H,8-9H2,1-5H3
InChIKeyYLHSXEXRYXFBGE-UHFFFAOYSA-N
XLogP5.07
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.28
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

7-iodo-1,1-dimethyl-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine
CID 67323748
tert-butyl 7-(3-propan-2-yloxyphenyl)sulfonylspiro[3,4-dihydro-[1]benzofuro[2,3-c]pyridine-1,1'-cyclobutane]-2-carboxylate
CID 71008805
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 4,4-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5-carboxylate
CID 166543205
tert-butyl 2-bromo-7,7-dimethyl-4,5-dihydrothieno[2,3-c]pyridine-6-carboxylate
CID 122430465
tert-butyl (3Z)-2,2-dimethyl-3-propylidenepyrrolidine-1-carboxylate
CID 170117943
tert-butyl 4-(2-hydroxy-5-iodobenzoyl)piperazine-1-carboxylate
CID 31121968
tert-butyl 4-dibenzofuran-3-yl-3-oxopiperazine-1-carboxylate
CID 175785787
tert-butyl 4,4,7-trimethyl-1,3-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate
CID 123396624
tert-butyl 5-iodo-7-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142617477
tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 130120542
tert-butyl (4S)-4-(4-iodophenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67151646

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-iodo-1,1-dimethyl-3,4-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 7-iodo-1,1-dimethyl-3,4-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate (CID 67324040) is tert-butyl 7-iodo-1,1-dimethyl-3,4-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-iodo-1,1-dimethyl-3,4-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 7-iodo-1,1-dimethyl-3,4-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(oc3cc(I)ccc23)C1(C)C.
What is the InChIKey of tert-butyl 7-iodo-1,1-dimethyl-3,4-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
The InChIKey is YLHSXEXRYXFBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22INO3/c1-17(2,3)23-16(21)20-9-8-13-12-7-6-11(19)10-14(12)22-15(13)18(20,4)5/h6-7,10H,8-9H2,1-5H3.
What are the key properties of tert-butyl 7-iodo-1,1-dimethyl-3,4-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
tert-butyl 7-iodo-1,1-dimethyl-3,4-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate has a molecular weight of 427.28 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-iodo-1,1-dimethyl-3,4-dihydro-[1]benzofuro[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 67324040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).