6-iodo-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4-dihydrochromene-3,4'-piperidine]-5-carboxylic acid

C19H24INO5 — CID 169103798

IUPAC6-iodo-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4-dihydrochromene-3,4'-piperidine]-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)COc1ccc(I)c(C(=O)O)c1C2
InChIInChI=1S/C19H24INO5/c1-18(2,3)26-17(24)21-8-6-19(7-9-21)10-12-14(25-11-19)5-4-13(20)15(12)16(22)23/h4-5H,6-11H2,1-3H3,(H,22,23)
InChIKeyAFEPDBUDQURDBY-UHFFFAOYSA-N
MW473.31 g/mol
LogP3.94
Rot. Bonds1

About 6-iodo-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4-dihydrochromene-3,4'-piperidine]-5-carboxylic acid

6-iodo-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4-dihydrochromene-3,4'-piperidine]-5-carboxylic acid (PubChem CID 169103798) has the molecular formula C19H24INO5 and a molecular weight of 473.31 g/mol. Its IUPAC name is 6-iodo-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4-dihydrochromene-3,4'-piperidine]-5-carboxylic acid.

Molecular Properties

Compound Name6-iodo-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4-dihydrochromene-3,4'-piperidine]-5-carboxylic acid
PubChem CID169103798
Molecular FormulaC19H24INO5
Molecular Weight473.31 g/mol
Exact Mass473.07
IUPAC Name6-iodo-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4-dihydrochromene-3,4'-piperidine]-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)COc1ccc(I)c(C(=O)O)c1C2
InChIInChI=1S/C19H24INO5/c1-18(2,3)26-17(24)21-8-6-19(7-9-21)10-12-14(25-11-19)5-4-13(20)15(12)16(22)23/h4-5H,6-11H2,1-3H3,(H,22,23)
InChIKeyAFEPDBUDQURDBY-UHFFFAOYSA-N
XLogP3.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-5-fluorospiro[2,4-dihydrochromene-3,3'-oxetane]-7-yl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 178162908
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 5-amino-4-hydroxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-carboxylate
CID 178129381
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 70648231
tert-butyl 4-methoxy-4-(2-phenylethynyl)piperidine-1-carboxylate
CID 162372020
tert-butyl 4-cyanospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 156902112
tert-butyl 8,10-dioxo-3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 8,10-dioxo-9-(phenyl-λ3-iodanylidene)-3-azaspiro[5.5]undecane-3-carboxylate
CID 167591587
tert-butyl 9-(4-hydroxyphenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 170979647
tert-butyl 4-iodo-4-phenoxypiperidine-1-carboxylate
CID 121429990
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891

Frequently Asked Questions

What is the IUPAC name of 6-iodo-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4-dihydrochromene-3,4'-piperidine]-5-carboxylic acid?
The IUPAC name of 6-iodo-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4-dihydrochromene-3,4'-piperidine]-5-carboxylic acid (CID 169103798) is 6-iodo-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4-dihydrochromene-3,4'-piperidine]-5-carboxylic acid.
What is the SMILES notation for 6-iodo-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4-dihydrochromene-3,4'-piperidine]-5-carboxylic acid?
The canonical SMILES for 6-iodo-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4-dihydrochromene-3,4'-piperidine]-5-carboxylic acid is CC(C)(C)OC(=O)N1CCC2(CC1)COc1ccc(I)c(C(=O)O)c1C2.
What is the InChIKey of 6-iodo-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4-dihydrochromene-3,4'-piperidine]-5-carboxylic acid?
The InChIKey is AFEPDBUDQURDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24INO5/c1-18(2,3)26-17(24)21-8-6-19(7-9-21)10-12-14(25-11-19)5-4-13(20)15(12)16(22)23/h4-5H,6-11H2,1-3H3,(H,22,23).
What are the key properties of 6-iodo-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4-dihydrochromene-3,4'-piperidine]-5-carboxylic acid?
6-iodo-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4-dihydrochromene-3,4'-piperidine]-5-carboxylic acid has a molecular weight of 473.31 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4-dihydrochromene-3,4'-piperidine]-5-carboxylic acid is sourced from PubChem (CID 169103798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).