tert-butyl 7-(4-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C18H23N3O4 — CID 171958210

IUPACtert-butyl 7-(4-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(O)(c1cc(C#N)ccn1)C2
InChIInChI=1S/C18H23N3O4/c1-17(2,3)25-16(22)21-13-7-18(23,8-14(21)11-24-10-13)15-6-12(9-19)4-5-20-15/h4-6,13-14,23H,7-8,10-11H2,1-3H3
InChIKeyGWEFMEGHORRBHB-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.94
Rot. Bonds1

About tert-butyl 7-(4-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(4-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171958210) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl 7-(4-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171958210
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Nametert-butyl 7-(4-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(O)(c1cc(C#N)ccn1)C2
InChIInChI=1S/C18H23N3O4/c1-17(2,3)25-16(22)21-13-7-18(23,8-14(21)11-24-10-13)15-6-12(9-19)4-5-20-15/h4-6,13-14,23H,7-8,10-11H2,1-3H3
InChIKeyGWEFMEGHORRBHB-UHFFFAOYSA-N
XLogP1.94
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-(4-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(3-cyanophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957960
tert-butyl 7-[4-cyano-2-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956724
tert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951740
tert-butyl 7-(2-cyanophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957837
tert-butyl 7-(4-cyano-3-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960889
tert-butyl 7-(3-cyano-4-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960989
tert-butyl 7-hydroxy-7-(6-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964520
tert-butyl 7-(4-cyano-3-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953960
tert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955226
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-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171965076
tert-butyl 7-hydroxy-7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(4-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171958210) is tert-butyl 7-(4-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(4-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(O)(c1cc(C#N)ccn1)C2.
What is the InChIKey of tert-butyl 7-(4-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is GWEFMEGHORRBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-17(2,3)25-16(22)21-13-7-18(23,8-14(21)11-24-10-13)15-6-12(9-19)4-5-20-15/h4-6,13-14,23H,7-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 7-(4-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(4-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171958210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).