tert-butyl 3-hydroxy-3-(2-methylindazol-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C21H29N3O3 — CID 171956345

IUPACtert-butyl 3-hydroxy-3-(2-methylindazol-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCn1cc2ccc(C3(O)CC4CCCC(C3)N4C(=O)OC(C)(C)C)cc2n1
InChIInChI=1S/C21H29N3O3/c1-20(2,3)27-19(25)24-16-6-5-7-17(24)12-21(26,11-16)15-9-8-14-13-23(4)22-18(14)10-15/h8-10,13,16-17,26H,5-7,11-12H2,1-4H3
InChIKeyMULUHBIOPAKNCR-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.71
Rot. Bonds1

About tert-butyl 3-hydroxy-3-(2-methylindazol-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-hydroxy-3-(2-methylindazol-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171956345) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(2-methylindazol-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(2-methylindazol-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171956345
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nametert-butyl 3-hydroxy-3-(2-methylindazol-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCn1cc2ccc(C3(O)CC4CCCC(C3)N4C(=O)OC(C)(C)C)cc2n1
InChIInChI=1S/C21H29N3O3/c1-20(2,3)27-19(25)24-16-6-5-7-17(24)12-21(26,11-16)15-9-8-14-13-23(4)22-18(14)10-15/h8-10,13,16-17,26H,5-7,11-12H2,1-4H3
InChIKeyMULUHBIOPAKNCR-UHFFFAOYSA-N
XLogP3.71
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963024
3-(2-methylindazol-6-yl)-9-thiabicyclo[3.3.1]nonan-3-ol
CID 171956348
tert-butyl 3-hydroxy-3-(2-methoxyquinolin-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957302
tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957607
tert-butyl 3-(4-fluoro-3-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961448
tert-butyl 3-hydroxy-3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958418
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)-4-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954350
tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960579
tert-butyl 3-hydroxy-3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963521
tert-butyl 3-[4-(cyanomethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960554
tert-butyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959326
tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960069

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(2-methylindazol-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(2-methylindazol-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171956345) is tert-butyl 3-hydroxy-3-(2-methylindazol-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(2-methylindazol-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(2-methylindazol-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cn1cc2ccc(C3(O)CC4CCCC(C3)N4C(=O)OC(C)(C)C)cc2n1.
What is the InChIKey of tert-butyl 3-hydroxy-3-(2-methylindazol-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is MULUHBIOPAKNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-20(2,3)27-19(25)24-16-6-5-7-17(24)12-21(26,11-16)15-9-8-14-13-23(4)22-18(14)10-15/h8-10,13,16-17,26H,5-7,11-12H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-3-(2-methylindazol-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-hydroxy-3-(2-methylindazol-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 3.71, 1 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-methylindazol-6-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171956345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).