tert-butyl 3-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H35NO3 — CID 171959571

IUPACtert-butyl 3-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCCCCCCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO3/c1-5-6-7-8-9-10-13-20(23)14-16-11-12-17(15-20)21(16)18(22)24-19(2,3)4/h5,16-17,23H,1,6-15H2,2-4H3
InChIKeyPWQLXEUGGQQDHR-UHFFFAOYSA-N
MW337.50 g/mol
LogP4.81
Rot. Bonds7

About tert-butyl 3-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171959571) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171959571
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Nametert-butyl 3-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCCCCCCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO3/c1-5-6-7-8-9-10-13-20(23)14-16-11-12-17(15-20)21(16)18(22)24-19(2,3)4/h5,16-17,23H,1,6-15H2,2-4H3
InChIKeyPWQLXEUGGQQDHR-UHFFFAOYSA-N
XLogP4.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.81
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-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171959571) is tert-butyl 3-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate is C=CCCCCCCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PWQLXEUGGQQDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO3/c1-5-6-7-8-9-10-13-20(23)14-16-11-12-17(15-20)21(16)18(22)24-19(2,3)4/h5,16-17,23H,1,6-15H2,2-4H3.
What are the key properties of tert-butyl 3-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 337.50 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-oct-7-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171959571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).