8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

C21H28INO4 — CID 21339696

IUPAC8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCOC(=O)C1C(c2ccc(C)c(I)c2)CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H28INO4/c1-12-6-7-13(10-16(12)22)15-11-14-8-9-17(18(15)19(24)26-5)23(14)20(25)27-21(2,3)4/h6-7,10,14-15,17-18H,8-9,11H2,1-5H3
InChIKeyRCFFHZOIDCJGPW-UHFFFAOYSA-N
MW485.36 g/mol
LogP4.64
Rot. Bonds2

About 8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (PubChem CID 21339696) has the molecular formula C21H28INO4 and a molecular weight of 485.36 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
PubChem CID21339696
Molecular FormulaC21H28INO4
Molecular Weight485.36 g/mol
Exact Mass485.11
IUPAC Name8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCOC(=O)C1C(c2ccc(C)c(I)c2)CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H28INO4/c1-12-6-7-13(10-16(12)22)15-11-14-8-9-17(18(15)19(24)26-5)23(14)20(25)27-21(2,3)4/h6-7,10,14-15,17-18H,8-9,11H2,1-5H3
InChIKeyRCFFHZOIDCJGPW-UHFFFAOYSA-N
XLogP4.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 145270478
8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 138743421
methyl (3S,5R)-3-(3-iodo-4-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919717
methyl (1R,2S,3S,5S)-3-(3,4-diiodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 11387256
methyl (1R,2S,3S,5S)-3-(4-amino-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride
CID 86748390
8-O-ethyl 2-O-methyl 3-(4-trimethylstannylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 59036562
8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 10645986
methyl (1R,2S,3S,5S)-3-(3-iodo-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 25178360
tert-butyl 2-(6-iodo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 59737022
methyl (1R,2R,3S,5S)-3-(3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10249467
methyl (1S,5R)-3-(4-chloro-3-methylphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10244732
2-O-methyl 8-O-(2,2,2-trichloroethyl) (1R,2S,3S,5S)-3-(4-ethylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 10503662

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (CID 21339696) is 8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is COC(=O)C1C(c2ccc(C)c(I)c2)CC2CCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The InChIKey is RCFFHZOIDCJGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28INO4/c1-12-6-7-13(10-16(12)22)15-11-14-8-9-17(18(15)19(24)26-5)23(14)20(25)27-21(2,3)4/h6-7,10,14-15,17-18H,8-9,11H2,1-5H3.
What are the key properties of 8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate has a molecular weight of 485.36 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is sourced from PubChem (CID 21339696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).