tert-butyl 3-hydroxy-3-(methylaminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C14H26N2O3 — CID 91812180

IUPACtert-butyl 3-hydroxy-3-(methylaminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCNCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-13(2,3)19-12(17)16-10-5-6-11(16)8-14(18,7-10)9-15-4/h10-11,15,18H,5-9H2,1-4H3
InChIKeyKAFFLQHTNYMZEM-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.50
Rot. Bonds2

About tert-butyl 3-hydroxy-3-(methylaminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hydroxy-3-(methylaminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 91812180) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(methylaminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(methylaminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID91812180
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nametert-butyl 3-hydroxy-3-(methylaminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCNCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-13(2,3)19-12(17)16-10-5-6-11(16)8-14(18,7-10)9-15-4/h10-11,15,18H,5-9H2,1-4H3
InChIKeyKAFFLQHTNYMZEM-UHFFFAOYSA-N
XLogP1.50
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(methylaminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(methylaminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 91812180) is tert-butyl 3-hydroxy-3-(methylaminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(methylaminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(methylaminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CNCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-3-(methylaminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KAFFLQHTNYMZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-13(2,3)19-12(17)16-10-5-6-11(16)8-14(18,7-10)9-15-4/h10-11,15,18H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-3-(methylaminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hydroxy-3-(methylaminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-(methylaminomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 91812180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).