tert-butyl 3-hex-5-enyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C19H33NO3 — CID 171952110

IUPACtert-butyl 3-hex-5-enyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=CCCCCC1(O)CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO3/c1-5-6-7-8-12-19(22)13-15-10-9-11-16(14-19)20(15)17(21)23-18(2,3)4/h5,15-16,22H,1,6-14H2,2-4H3
InChIKeyYCTQYNGXHVYFSM-UHFFFAOYSA-N
MW323.48 g/mol
LogP4.42
Rot. Bonds5

About tert-butyl 3-hex-5-enyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-hex-5-enyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171952110) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is tert-butyl 3-hex-5-enyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hex-5-enyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171952110
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Nametert-butyl 3-hex-5-enyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=CCCCCC1(O)CC2CCCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO3/c1-5-6-7-8-12-19(22)13-15-10-9-11-16(14-19)20(15)17(21)23-18(2,3)4/h5,15-16,22H,1,6-14H2,2-4H3
InChIKeyYCTQYNGXHVYFSM-UHFFFAOYSA-N
XLogP4.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.42
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-hex-5-enyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-hex-5-enyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171952110) is tert-butyl 3-hex-5-enyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-hex-5-enyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-hex-5-enyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is C=CCCCCC1(O)CC2CCCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hex-5-enyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YCTQYNGXHVYFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO3/c1-5-6-7-8-12-19(22)13-15-10-9-11-16(14-19)20(15)17(21)23-18(2,3)4/h5,15-16,22H,1,6-14H2,2-4H3.
What are the key properties of tert-butyl 3-hex-5-enyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-hex-5-enyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 323.48 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hex-5-enyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171952110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).