tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C19H28N2O4 — CID 171957607

IUPACtert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(C2(O)CC3CCCC(C2)N3C(=O)OC(C)(C)C)ccn1
InChIInChI=1S/C19H28N2O4/c1-18(2,3)25-17(22)21-14-6-5-7-15(21)12-19(23,11-14)13-8-9-20-16(10-13)24-4/h8-10,14-15,23H,5-7,11-12H2,1-4H3
InChIKeyOWGZJWOCXZHZLN-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171957607) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171957607
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nametert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(C2(O)CC3CCCC(C2)N3C(=O)OC(C)(C)C)ccn1
InChIInChI=1S/C19H28N2O4/c1-18(2,3)25-17(22)21-14-6-5-7-15(21)12-19(23,11-14)13-8-9-20-16(10-13)24-4/h8-10,14-15,23H,5-7,11-12H2,1-4H3
InChIKeyOWGZJWOCXZHZLN-UHFFFAOYSA-N
XLogP3.23
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954350
tert-butyl 3-hydroxy-3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958418
tert-butyl 3-(4-fluoro-3-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961448
tert-butyl 3-hydroxy-3-(2-methoxyquinolin-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957302
tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964781
tert-butyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960268
tert-butyl 3-hydroxy-3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963521
tert-butyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963024
tert-butyl 3-hydroxy-3-(2-methylindazol-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956345
tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960579
tert-butyl 3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956589
tert-butyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963496

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171957607) is tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1cc(C2(O)CC3CCCC(C2)N3C(=O)OC(C)(C)C)ccn1.
What is the InChIKey of tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is OWGZJWOCXZHZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-18(2,3)25-17(22)21-14-6-5-7-15(21)12-19(23,11-14)13-8-9-20-16(10-13)24-4/h8-10,14-15,23H,5-7,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171957607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).