tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H33NO4 — CID 171963312

IUPACtert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1ccc(OC(C)(C)C)cc1)C2
InChIInChI=1S/C22H33NO4/c1-20(2,3)26-18-11-7-15(8-12-18)22(25)13-16-9-10-17(14-22)23(16)19(24)27-21(4,5)6/h7-8,11-12,16-17,25H,9-10,13-14H2,1-6H3
InChIKeyHHSVDGYTDWWHPF-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.61
Rot. Bonds2

About tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171963312) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171963312
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Nametert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1ccc(OC(C)(C)C)cc1)C2
InChIInChI=1S/C22H33NO4/c1-20(2,3)26-18-11-7-15(8-12-18)22(25)13-16-9-10-17(14-22)23(16)19(24)27-21(4,5)6/h7-8,11-12,16-17,25H,9-10,13-14H2,1-6H3
InChIKeyHHSVDGYTDWWHPF-UHFFFAOYSA-N
XLogP4.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171963312) is tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(O)(c1ccc(OC(C)(C)C)cc1)C2.
What is the InChIKey of tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HHSVDGYTDWWHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4/c1-20(2,3)26-18-11-7-15(8-12-18)22(25)13-16-9-10-17(14-22)23(16)19(24)27-21(4,5)6/h7-8,11-12,16-17,25H,9-10,13-14H2,1-6H3.
What are the key properties of tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171963312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).