tert-butyl 7-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H31N3O4 — CID 171959617

IUPACtert-butyl 7-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc(C)n(-c2cccc(C3(O)CC4COCC(C3)N4C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C23H31N3O4/c1-15-9-16(2)26(24-15)18-8-6-7-17(10-18)23(28)11-19-13-29-14-20(12-23)25(19)21(27)30-22(3,4)5/h6-10,19-20,28H,11-14H2,1-5H3
InChIKeyAADRCACNYOAMPA-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.48
Rot. Bonds2

About tert-butyl 7-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171959617) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl 7-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171959617
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nametert-butyl 7-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc(C)n(-c2cccc(C3(O)CC4COCC(C3)N4C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C23H31N3O4/c1-15-9-16(2)26(24-15)18-8-6-7-17(10-18)23(28)11-19-13-29-14-20(12-23)25(19)21(27)30-22(3,4)5/h6-10,19-20,28H,11-14H2,1-5H3
InChIKeyAADRCACNYOAMPA-UHFFFAOYSA-N
XLogP3.48
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959596
tert-butyl 7-(3-cyanophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957960
tert-butyl 7-hydroxy-7-(6-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964520
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
9H-fluoren-9-ylmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959608
tert-butyl 7-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955226
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-(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-(4-cyano-3-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953960
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-(3,5-dimethylpyrazol-1-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171959617) is tert-butyl 7-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1cc(C)n(-c2cccc(C3(O)CC4COCC(C3)N4C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl 7-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is AADRCACNYOAMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-15-9-16(2)26(24-15)18-8-6-7-17(10-18)23(28)11-19-13-29-14-20(12-23)25(19)21(27)30-22(3,4)5/h6-10,19-20,28H,11-14H2,1-5H3.
What are the key properties of tert-butyl 7-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171959617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).