tert-butyl 3-[2-(2-methylprop-2-enoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H32N2O3 — CID 103944163

IUPACtert-butyl 3-[2-(2-methylprop-2-enoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(C)COCCNC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O3/c1-13(2)12-22-9-8-19-14-10-15-6-7-16(11-14)20(15)17(21)23-18(3,4)5/h14-16,19H,1,6-12H2,2-5H3
InChIKeyJWFVKJLXNMTRRM-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.10
Rot. Bonds6

About tert-butyl 3-[2-(2-methylprop-2-enoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-(2-methylprop-2-enoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 103944163) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-methylprop-2-enoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-methylprop-2-enoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID103944163
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Nametert-butyl 3-[2-(2-methylprop-2-enoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(C)COCCNC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O3/c1-13(2)12-22-9-8-19-14-10-15-6-7-16(11-14)20(15)17(21)23-18(3,4)5/h14-16,19H,1,6-12H2,2-5H3
InChIKeyJWFVKJLXNMTRRM-UHFFFAOYSA-N
XLogP3.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-ethoxypropylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944098
Tert-butyl 3-(2-methoxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 61238782
Tert-butyl 3-(1-methoxypropan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 61238785
Tert-butyl 3-(2-ethoxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 61239118
Tert-butyl 3-(2-methoxypropylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 102696661
Tert-butyl 3-(3-methoxybutan-2-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103786398
Tert-butyl 3-[2-(2-methylpropoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103943697
Tert-butyl 3-[(2-methoxy-2-methylpropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944106
Tert-butyl 3-(2-but-3-enoxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944226
Tert-butyl 3-[1-[2-(2-methylprop-2-enoxy)ethylamino]ethyl]piperidine-1-carboxylate
CID 103949408
Tert-butyl 4-[2-(2-methylprop-2-enoxy)ethylamino]azepane-1-carboxylate
CID 104176486
Tert-butyl 3-(2-propan-2-yloxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 104584725

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-methylprop-2-enoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2-methylprop-2-enoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 103944163) is tert-butyl 3-[2-(2-methylprop-2-enoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2-methylprop-2-enoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2-methylprop-2-enoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is C=C(C)COCCNC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-(2-methylprop-2-enoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JWFVKJLXNMTRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-13(2)12-22-9-8-19-14-10-15-6-7-16(11-14)20(15)17(21)23-18(3,4)5/h14-16,19H,1,6-12H2,2-5H3.
What are the key properties of tert-butyl 3-[2-(2-methylprop-2-enoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[2-(2-methylprop-2-enoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 324.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-methylprop-2-enoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 103944163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).