tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate

C13H21NO3 — CID 70031713

IUPACtert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1C(=CO)C2
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-10-5-4-6-11(14)9(7-10)8-15/h8,10-11,15H,4-7H2,1-3H3
InChIKeyUMXHMPBIMSBIIH-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.99
Rot. Bonds

About tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70031713) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70031713
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1C(=CO)C2
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-10-5-4-6-11(14)9(7-10)8-15/h8,10-11,15H,4-7H2,1-3H3
InChIKeyUMXHMPBIMSBIIH-UHFFFAOYSA-N
XLogP2.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 161035412
tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937042
ditert-butyl 2-oxo-9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 58094718
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl 3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 123868042
tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951229
tert-butyl 6-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155892056
tert-butyl 3-(3-methoxy-3-oxopropylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951478
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70031713) is tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1C(=CO)C2.
What is the InChIKey of tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is UMXHMPBIMSBIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-10-5-4-6-11(14)9(7-10)8-15/h8,10-11,15H,4-7H2,1-3H3.
What are the key properties of tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70031713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).