tert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H29NO6 — CID 171955226

IUPACtert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(OC)cc(C2(O)CC3COCC(C2)N3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H29NO6/c1-19(2,3)27-18(22)21-14-9-20(23,10-15(21)12-26-11-14)13-6-16(24-4)8-17(7-13)25-5/h6-8,14-15,23H,9-12H2,1-5H3
InChIKeyMPQASBPBTYIDEF-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171955226) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is tert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171955226
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Nametert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(OC)cc(C2(O)CC3COCC(C2)N3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H29NO6/c1-19(2,3)27-18(22)21-14-9-20(23,10-15(21)12-26-11-14)13-6-16(24-4)8-17(7-13)25-5/h6-8,14-15,23H,9-12H2,1-5H3
InChIKeyMPQASBPBTYIDEF-UHFFFAOYSA-N
XLogP2.69
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(4-cyano-3-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953960
tert-butyl 7-(4-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171965076
tert-butyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964544
tert-butyl 7-(4-cyano-3-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960889
tert-butyl 3-hydroxy-3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958418
tert-butyl 7-(3-cyanophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957960
tert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951740
tert-butyl 7-(2,6-diethyl-4-methylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963879
tert-butyl 7-hydroxy-7-(2,3,4,5,6-pentafluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963928
tert-butyl 7-(3-cyano-4-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960989
tert-butyl 7-[(3,5-dimethylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962166
tert-butyl 7-(2-ethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958764

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171955226) is tert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1cc(OC)cc(C2(O)CC3COCC(C2)N3C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is MPQASBPBTYIDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-19(2,3)27-18(22)21-14-9-20(23,10-15(21)12-26-11-14)13-6-16(24-4)8-17(7-13)25-5/h6-8,14-15,23H,9-12H2,1-5H3.
What are the key properties of tert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 379.45 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171955226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).