tert-butyl 3'-iodo-3-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate

C17H23IN2O3 — CID 118174395

IUPACtert-butyl 3'-iodo-3-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate
SMILESCc1cnc2c(c1)COC21CCN(C(=O)OC(C)(C)C)CC1I
InChIInChI=1S/C17H23IN2O3/c1-11-7-12-10-22-17(14(12)19-8-11)5-6-20(9-13(17)18)15(21)23-16(2,3)4/h7-8,13H,5-6,9-10H2,1-4H3
InChIKeyIKRXMMXCODAWAJ-UHFFFAOYSA-N
MW430.29 g/mol
LogP3.56
Rot. Bonds

About tert-butyl 3'-iodo-3-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate

tert-butyl 3'-iodo-3-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate (PubChem CID 118174395) has the molecular formula C17H23IN2O3 and a molecular weight of 430.29 g/mol. Its IUPAC name is tert-butyl 3'-iodo-3-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 3'-iodo-3-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate
PubChem CID118174395
Molecular FormulaC17H23IN2O3
Molecular Weight430.29 g/mol
Exact Mass430.08
IUPAC Nametert-butyl 3'-iodo-3-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate
SMILESCc1cnc2c(c1)COC21CCN(C(=O)OC(C)(C)C)CC1I
InChIInChI=1S/C17H23IN2O3/c1-11-7-12-10-22-17(14(12)19-8-11)5-6-20(9-13(17)18)15(21)23-16(2,3)4/h7-8,13H,5-6,9-10H2,1-4H3
InChIKeyIKRXMMXCODAWAJ-UHFFFAOYSA-N
XLogP3.56
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.29
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3,3'-dimethyl-7-oxospiro[furo[3,4-b]pyridine-5,4'-piperidine]-1'-carboxylate
CID 123144184
tert-butyl (1R,3'S)-3'-[4-[2-(iodomethyl)phenyl]-2-methylphenyl]-6-methoxyspiro[3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-carboxylate
CID 149431849
tert-butyl (3R,3'R)-5,6-difluoro-3'-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
CID 149433806
tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
CID 145296635
tert-butyl 6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-carboxylate
CID 69000949
tert-butyl 3-[(3,5-dimethyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134495004
1-O-tert-butyl 4-O-methyl 4-(5-methyl-1,2-oxazol-3-yl)piperidine-1,4-dicarboxylate
CID 172630737
tert-butyl (3R)-3-[methyl-(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646670
tert-butyl 3-methyl-5-oxospiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 155388346
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
tert-butyl (1R,6R)-6-pyridin-3-yl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124848069
tert-butyl (3R)-3-[(3,5-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933973

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3'-iodo-3-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 3'-iodo-3-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate (CID 118174395) is tert-butyl 3'-iodo-3-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 3'-iodo-3-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 3'-iodo-3-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate is Cc1cnc2c(c1)COC21CCN(C(=O)OC(C)(C)C)CC1I.
What is the InChIKey of tert-butyl 3'-iodo-3-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate?
The InChIKey is IKRXMMXCODAWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IN2O3/c1-11-7-12-10-22-17(14(12)19-8-11)5-6-20(9-13(17)18)15(21)23-16(2,3)4/h7-8,13H,5-6,9-10H2,1-4H3.
What are the key properties of tert-butyl 3'-iodo-3-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate?
tert-butyl 3'-iodo-3-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate has a molecular weight of 430.29 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3'-iodo-3-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 118174395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).