tert-butyl 3-hex-5-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H31NO3 — CID 171952099

IUPACtert-butyl 3-hex-5-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCCCCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO3/c1-5-6-7-8-11-18(21)12-14-9-10-15(13-18)19(14)16(20)22-17(2,3)4/h5,14-15,21H,1,6-13H2,2-4H3
InChIKeyRQUFXXPKMKYYQC-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.03
Rot. Bonds5

About tert-butyl 3-hex-5-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hex-5-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171952099) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is tert-butyl 3-hex-5-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hex-5-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171952099
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Nametert-butyl 3-hex-5-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CCCCCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO3/c1-5-6-7-8-11-18(21)12-14-9-10-15(13-18)19(14)16(20)22-17(2,3)4/h5,14-15,21H,1,6-13H2,2-4H3
InChIKeyRQUFXXPKMKYYQC-UHFFFAOYSA-N
XLogP4.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.03
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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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-hex-5-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hex-5-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171952099) is tert-butyl 3-hex-5-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hex-5-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hex-5-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is C=CCCCCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hex-5-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RQUFXXPKMKYYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-5-6-7-8-11-18(21)12-14-9-10-15(13-18)19(14)16(20)22-17(2,3)4/h5,14-15,21H,1,6-13H2,2-4H3.
What are the key properties of tert-butyl 3-hex-5-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hex-5-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 4.03, 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-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171952099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).