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

C16H27NO3 — CID 171952630

IUPACtert-butyl 3-but-3-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-5-6-9-16(19)10-12-7-8-13(11-16)17(12)14(18)20-15(2,3)4/h5,12-13,19H,1,6-11H2,2-4H3
InChIKeyXXUSCVZJAOIIAG-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.25
Rot. Bonds3

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

tert-butyl 3-but-3-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171952630) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl 3-but-3-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-but-3-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171952630
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl 3-but-3-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-5-6-9-16(19)10-12-7-8-13(11-16)17(12)14(18)20-15(2,3)4/h5,12-13,19H,1,6-11H2,2-4H3
InChIKeyXXUSCVZJAOIIAG-UHFFFAOYSA-N
XLogP3.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-(5-fluoro-3-methylnona-4,6,8-trien-4-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 123210158
ethyl 3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154710197
Tert-butyl 3-(5-fluoropentyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952245
Tert-butyl 3-hydroxy-3-(3,3,3-trifluoroprop-1-en-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952295
Tert-butyl 3-(4-fluorobutyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952924
Tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964327
Tert-butyl endo-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 45489894
Tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263
Tert-butyl 3-butyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68912186
tert-butyl (5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70842068
Tert-butyl 3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 121344150
tert-butyl (1S,5R)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 121344152

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-but-3-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-but-3-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171952630) is tert-butyl 3-but-3-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-but-3-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-but-3-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is C=CCCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-but-3-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XXUSCVZJAOIIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-6-9-16(19)10-12-7-8-13(11-16)17(12)14(18)20-15(2,3)4/h5,12-13,19H,1,6-11H2,2-4H3.
What are the key properties of tert-butyl 3-but-3-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-but-3-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-but-3-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171952630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).