tert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H32N2O4 — CID 103992544

IUPACtert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NCCCOCCO)C2
InChIInChI=1S/C17H32N2O4/c1-17(2,3)23-16(21)19-14-5-6-15(19)12-13(11-14)18-7-4-9-22-10-8-20/h13-15,18,20H,4-12H2,1-3H3
InChIKeyQPLSMFUBFOZMIP-UHFFFAOYSA-N
MW328.45 g/mol
LogP1.91
Rot. Bonds7

About tert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 103992544) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is tert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID103992544
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Nametert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NCCCOCCO)C2
InChIInChI=1S/C17H32N2O4/c1-17(2,3)23-16(21)19-14-5-6-15(19)12-13(11-14)18-7-4-9-22-10-8-20/h13-15,18,20H,4-12H2,1-3H3
InChIKeyQPLSMFUBFOZMIP-UHFFFAOYSA-N
XLogP1.91
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(pent-4-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944113
tert-butyl 3-(hex-5-ynylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944156
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 104857661
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl 3-(2-pyridin-4-ylethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 46114360
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl 3-(ethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 82710466
tert-butyl 3-(2-ethoxypropylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103944098
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
tert-butyl 3-[2-(2-fluorophenyl)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75416745
tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113239400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 103992544) is tert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(NCCCOCCO)C2.
What is the InChIKey of tert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QPLSMFUBFOZMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-17(2,3)23-16(21)19-14-5-6-15(19)12-13(11-14)18-7-4-9-22-10-8-20/h13-15,18,20H,4-12H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2-hydroxyethoxy)propylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 103992544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).