tert-butyl (1S,5R)-3-(2-hydroxyethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate

C14H23NO3 — CID 11821107

IUPACtert-butyl (1S,5R)-3-(2-hydroxyethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C/C(=C\CO)C2
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-11-4-5-12(15)9-10(8-11)6-7-16/h6,11-12,16H,4-5,7-9H2,1-3H3/b10-6-/t11-,12+/m1/s1
InChIKeyCRJKELVRXSIROG-LIPIYFLUSA-N
MW253.34 g/mol
LogP2.47
Rot. Bonds1

About tert-butyl (1S,5R)-3-(2-hydroxyethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-(2-hydroxyethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 11821107) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-(2-hydroxyethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-(2-hydroxyethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID11821107
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl (1S,5R)-3-(2-hydroxyethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C/C(=C\CO)C2
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-11-4-5-12(15)9-10(8-11)6-7-16/h6,11-12,16H,4-5,7-9H2,1-3H3/b10-6-/t11-,12+/m1/s1
InChIKeyCRJKELVRXSIROG-LIPIYFLUSA-N
XLogP2.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.47
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 (1S,5R)-3-(2-hydroxyethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-(2-hydroxyethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 11821107) is tert-butyl (1S,5R)-3-(2-hydroxyethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-(2-hydroxyethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-(2-hydroxyethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C/C(=C\CO)C2.
What is the InChIKey of tert-butyl (1S,5R)-3-(2-hydroxyethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CRJKELVRXSIROG-LIPIYFLUSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-11-4-5-12(15)9-10(8-11)6-7-16/h6,11-12,16H,4-5,7-9H2,1-3H3/b10-6-/t11-,12+/m1/s1.
What are the key properties of tert-butyl (1S,5R)-3-(2-hydroxyethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-(2-hydroxyethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-(2-hydroxyethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 11821107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).