tert-butyl 6-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

C13H21NO4 — CID 22629845

IUPACtert-butyl 6-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(=O)CC1C(CO)C2
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-9-4-8(7-15)11(14)6-10(16)5-9/h8-9,11,15H,4-7H2,1-3H3
InChIKeyJHGSOZRLPFQHSJ-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.34
Rot. Bonds1

About tert-butyl 6-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 6-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 22629845) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl 6-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID22629845
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl 6-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC(=O)CC1C(CO)C2
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-9-4-8(7-15)11(14)6-10(16)5-9/h8-9,11,15H,4-7H2,1-3H3
InChIKeyJHGSOZRLPFQHSJ-UHFFFAOYSA-N
XLogP1.34
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 6-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 22629845) is tert-butyl 6-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 6-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 6-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CC(=O)CC1C(CO)C2.
What is the InChIKey of tert-butyl 6-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JHGSOZRLPFQHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-9-4-8(7-15)11(14)6-10(16)5-9/h8-9,11,15H,4-7H2,1-3H3.
What are the key properties of tert-butyl 6-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 6-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 22629845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).