tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H24ClN3O3 — CID 176801669

IUPACtert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc3ncnc(Cl)c3c1)C2
InChIInChI=1S/C20H24ClN3O3/c1-20(2,3)27-19(25)24-12-4-5-13(24)9-15(8-12)26-14-6-7-17-16(10-14)18(21)23-11-22-17/h6-7,10-13,15H,4-5,8-9H2,1-3H3/t12-,13+,15?
InChIKeyZEUCYGFDTDRQFO-NNQSOWQGSA-N
MW389.88 g/mol
LogP4.59
Rot. Bonds2

About tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176801669) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID176801669
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Nametert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc3ncnc(Cl)c3c1)C2
InChIInChI=1S/C20H24ClN3O3/c1-20(2,3)27-19(25)24-12-4-5-13(24)9-15(8-12)26-14-6-7-17-16(10-14)18(21)23-11-22-17/h6-7,10-13,15H,4-5,8-9H2,1-3H3/t12-,13+,15?
InChIKeyZEUCYGFDTDRQFO-NNQSOWQGSA-N
XLogP4.59
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
tert-butyl (1R,5S)-3-(3-iodophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661604
tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 86610480
tert-butyl 2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 141113921
tert-butyl 3-(3-iodophenoxy)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 66840399
tert-butyl (1S,5R)-3-[3-(methoxycarbamoyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 88908984
tert-butyl (1S,5R)-3-[3-(2-hydroxyethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661575
tert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 58414542
tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661646
tert-butyl 3-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 78097065
tert-butyl (2S)-2-(6-chloro-5-methylpyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 58414630
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-chloro-7-methoxyquinazolin-6-yl)oxypiperidine-1,2-dicarboxylate
CID 58318673

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 176801669) is tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc3ncnc(Cl)c3c1)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZEUCYGFDTDRQFO-NNQSOWQGSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-20(2,3)27-19(25)24-12-4-5-13(24)9-15(8-12)26-14-6-7-17-16(10-14)18(21)23-11-22-17/h6-7,10-13,15H,4-5,8-9H2,1-3H3/t12-,13+,15?.
What are the key properties of tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 389.88 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-(4-chloroquinazolin-6-yl)oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176801669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).