tert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C16H23N3O4 — CID 171951740

IUPACtert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(O)(c1cnccn1)C2
InChIInChI=1S/C16H23N3O4/c1-15(2,3)23-14(20)19-11-6-16(21,7-12(19)10-22-9-11)13-8-17-4-5-18-13/h4-5,8,11-12,21H,6-7,9-10H2,1-3H3
InChIKeyHRNLORKQOZAALE-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.46
Rot. Bonds1

About tert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171951740) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171951740
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nametert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(O)(c1cnccn1)C2
InChIInChI=1S/C16H23N3O4/c1-15(2,3)23-14(20)19-11-6-16(21,7-12(19)10-22-9-11)13-8-17-4-5-18-13/h4-5,8,11-12,21H,6-7,9-10H2,1-3H3
InChIKeyHRNLORKQOZAALE-UHFFFAOYSA-N
XLogP1.46
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 7-(4-cyano-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958210
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-(3,5-dimethoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955226
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-hydroxy-7-[3-(trifluoromethyl)-2-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954483
tert-butyl 7-(4-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171965076
tert-butyl 7-(2-ethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958764
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-[(3,5-dimethylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962166
tert-butyl 7-(2-cyanophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957837
tert-butyl 7-[2-(1,3-dioxolan-2-yl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963109

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171951740) is tert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(O)(c1cnccn1)C2.
What is the InChIKey of tert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is HRNLORKQOZAALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-15(2,3)23-14(20)19-11-6-16(21,7-12(19)10-22-9-11)13-8-17-4-5-18-13/h4-5,8,11-12,21H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-hydroxy-7-pyrazin-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171951740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).