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

C21H29NO5 — CID 145270478

IUPAC8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCOC(=O)C1C(c2ccc(OC)cc2)CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO5/c1-21(2,3)27-20(24)22-14-8-11-17(22)18(19(23)26-5)16(12-14)13-6-9-15(25-4)10-7-13/h6-7,9-10,14,16-18H,8,11-12H2,1-5H3
InChIKeyAAUWKGNWVYKZFD-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.74
Rot. Bonds3

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

8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (PubChem CID 145270478) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
PubChem CID145270478
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCOC(=O)C1C(c2ccc(OC)cc2)CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO5/c1-21(2,3)27-20(24)22-14-8-11-17(22)18(19(23)26-5)16(12-14)13-6-9-15(25-4)10-7-13/h6-7,9-10,14,16-18H,8,11-12H2,1-5H3
InChIKeyAAUWKGNWVYKZFD-UHFFFAOYSA-N
XLogP3.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate with MolForge

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Related Compounds

8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 138743421
8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 21339696
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
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
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
tert-butyl 5-[4-[(1R,2S,3S,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]phenyl]indole-1-carboxylate
CID 70034191
tert-butyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10859827
tert-butyl 2-(6-iodo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 59737022
tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10732393
cyclobutyl (1R,2S,3S,5R)-3-(4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 44588021
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (CID 145270478) is 8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is COC(=O)C1C(c2ccc(OC)cc2)CC2CCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The InChIKey is AAUWKGNWVYKZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-21(2,3)27-20(24)22-14-8-11-17(22)18(19(23)26-5)16(12-14)13-6-9-15(25-4)10-7-13/h6-7,9-10,14,16-18H,8,11-12H2,1-5H3.
What are the key properties of 8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate has a molecular weight of 375.47 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is sourced from PubChem (CID 145270478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).