8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

C21H29NO5 — CID 138743421

IUPAC8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCOC(=O)[C@H]1C(c2ccc(OC)cc2)C[C@H]2CC[C@@H]1N2C(=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/t14-,16?,17+,18+/m1/s1
InChIKeyAAUWKGNWVYKZFD-POSNEVNJSA-N
MW375.47 g/mol
LogP3.74
Rot. Bonds3

About 8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (PubChem CID 138743421) 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 (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
PubChem CID138743421
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCOC(=O)[C@H]1C(c2ccc(OC)cc2)C[C@H]2CC[C@@H]1N2C(=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/t14-,16?,17+,18+/m1/s1
InChIKeyAAUWKGNWVYKZFD-POSNEVNJSA-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

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Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (CID 138743421) is 8-O-tert-butyl 2-O-methyl (1S,2S,5R)-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 (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is COC(=O)[C@H]1C(c2ccc(OC)cc2)C[C@H]2CC[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The InChIKey is AAUWKGNWVYKZFD-POSNEVNJSA-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/t14-,16?,17+,18+/m1/s1.
What are the key properties of 8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl (1S,2S,5R)-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 (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is sourced from PubChem (CID 138743421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).