tert-butyl 3-dec-9-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H39NO3 — CID 171955868

IUPACtert-butyl 3-dec-9-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCCCCCCCCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO3/c1-5-6-7-8-9-10-11-12-15-22(25)16-18-13-14-19(17-22)23(18)20(24)26-21(2,3)4/h5,18-19,25H,1,6-17H2,2-4H3
InChIKeyCGZAGFUODJVDMF-UHFFFAOYSA-N
MW365.56 g/mol
LogP5.59
Rot. Bonds9

About tert-butyl 3-dec-9-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-dec-9-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171955868) has the molecular formula C22H39NO3 and a molecular weight of 365.56 g/mol. Its IUPAC name is tert-butyl 3-dec-9-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-dec-9-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171955868
Molecular FormulaC22H39NO3
Molecular Weight365.56 g/mol
Exact Mass365.29
IUPAC Nametert-butyl 3-dec-9-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCCCCCCCCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H39NO3/c1-5-6-7-8-9-10-11-12-15-22(25)16-18-13-14-19(17-22)23(18)20(24)26-21(2,3)4/h5,18-19,25H,1,6-17H2,2-4H3
InChIKeyCGZAGFUODJVDMF-UHFFFAOYSA-N
XLogP5.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.56
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-dec-9-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-dec-9-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171955868) is tert-butyl 3-dec-9-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-dec-9-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-dec-9-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is C=CCCCCCCCCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-dec-9-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CGZAGFUODJVDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO3/c1-5-6-7-8-9-10-11-12-15-22(25)16-18-13-14-19(17-22)23(18)20(24)26-21(2,3)4/h5,18-19,25H,1,6-17H2,2-4H3.
What are the key properties of tert-butyl 3-dec-9-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-dec-9-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 365.56 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-dec-9-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171955868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).