tert-butyl 3-(2-propan-2-yloxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H32N2O3 — CID 104584725

IUPACtert-butyl 3-(2-propan-2-yloxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)OCCNC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O3/c1-12(2)21-9-8-18-13-10-14-6-7-15(11-13)19(14)16(20)22-17(3,4)5/h12-15,18H,6-11H2,1-5H3
InChIKeyMIYSKDKYXJALKT-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.93
Rot. Bonds5

About tert-butyl 3-(2-propan-2-yloxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(2-propan-2-yloxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 104584725) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl 3-(2-propan-2-yloxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-propan-2-yloxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID104584725
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl 3-(2-propan-2-yloxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)OCCNC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O3/c1-12(2)21-9-8-18-13-10-14-6-7-15(11-13)19(14)16(20)22-17(3,4)5/h12-15,18H,6-11H2,1-5H3
InChIKeyMIYSKDKYXJALKT-UHFFFAOYSA-N
XLogP2.93
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 22570519
Tert-butyl 1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
CID 7062127
rac-tert-butyl (1R,3S,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11218405
tert-Butyl 3-(ethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 61238622
Tert-butyl 3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 61238944
Tert-butyl 2-(pyrrolidin-2-yl)morpholine-4-carboxylate
CID 82665346
tert-butyl N-{8-azabicyclo[3.2.1]octan-3-yl}-N-methylcarbamate hydrochloride
CID 137951151
tert-butyl (3R)-3-(piperidin-4-yloxy)pyrrolidine-1-carboxylate
CID 16059126
Tert-butyl 3-[(1,2-dimethylpiperidin-4-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75428439
tert-butyl N-{8-azabicyclo[3.2.1]octan-3-yl}-N-methylcarbamate
CID 22135552
5,5-Dimethyl-3-(piperidin-4-yl)-1,3-oxazolidin-2-one
CID 68502331
Tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103081167

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-propan-2-yloxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(2-propan-2-yloxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 104584725) is tert-butyl 3-(2-propan-2-yloxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-propan-2-yloxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2-propan-2-yloxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)OCCNC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-propan-2-yloxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is MIYSKDKYXJALKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-12(2)21-9-8-18-13-10-14-6-7-15(11-13)19(14)16(20)22-17(3,4)5/h12-15,18H,6-11H2,1-5H3.
What are the key properties of tert-butyl 3-(2-propan-2-yloxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(2-propan-2-yloxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-propan-2-yloxyethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 104584725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).