tert-butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C13H21NO3 — CID 139023964

IUPACtert-butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CO)CC1CC2
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-10-4-5-11(14)7-9(6-10)8-15/h6,10-11,15H,4-5,7-8H2,1-3H3
InChIKeyHJXWPKPVSDNPGM-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.08
Rot. Bonds1

About tert-butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 139023964) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID139023964
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(CO)CC1CC2
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-10-4-5-11(14)7-9(6-10)8-15/h6,10-11,15H,4-5,7-8H2,1-3H3
InChIKeyHJXWPKPVSDNPGM-UHFFFAOYSA-N
XLogP2.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 139023964) is tert-butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(CO)CC1CC2.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is HJXWPKPVSDNPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-10-4-5-11(14)7-9(6-10)8-15/h6,10-11,15H,4-5,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 139023964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).