tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C16H28F2N2O3 — CID 103081167

IUPACtert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NCCOCC(F)F)C2
InChIInChI=1S/C16H28F2N2O3/c1-16(2,3)23-15(21)20-12-4-5-13(20)9-11(8-12)19-6-7-22-10-14(17)18/h11-14,19H,4-10H2,1-3H3
InChIKeyAEAPAAATBRFASA-UHFFFAOYSA-N
MW334.41 g/mol
LogP2.79
Rot. Bonds6

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

tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 103081167) has the molecular formula C16H28F2N2O3 and a molecular weight of 334.41 g/mol. Its IUPAC name is tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID103081167
Molecular FormulaC16H28F2N2O3
Molecular Weight334.41 g/mol
Exact Mass334.21
IUPAC Nametert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NCCOCC(F)F)C2
InChIInChI=1S/C16H28F2N2O3/c1-16(2,3)23-15(21)20-12-4-5-13(20)9-11(8-12)19-6-7-22-10-14(17)18/h11-14,19H,4-10H2,1-3H3
InChIKeyAEAPAAATBRFASA-UHFFFAOYSA-N
XLogP2.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.79
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

rac-tert-butyl (1R,2S,3R,5S)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146323860
Tert-butyl 6-fluoro-1-oxa-4,8-diazaspiro[4.5]decane-8-carboxylate
CID 130938642
tert-butyl (3S,4R)-3-fluoro-4-[[(3R)-oxolan-3-yl]amino]piperidine-1-carboxylate
CID 137434537
Tert-butyl 3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146050111
tert-Butyl (1S,2R,3R,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146323893
tert-butyl rel-(1S,2S,3S,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 153149962
tert-butyl (1R,2S,3S,5S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676238
Tert-butyl exo-2-fluoro-exo-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676251
Tert-butyl 3-amino-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676813
tert-butyl (1S,3R,5R)-3-amino-6,6-difluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676830
tert-butyl (1R,2R,3R,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155047322
tert-butyl (1S,3R,5R)-3-amino-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 157021469

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 103081167) is tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(NCCOCC(F)F)C2.
What is the InChIKey of tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AEAPAAATBRFASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F2N2O3/c1-16(2,3)23-15(21)20-12-4-5-13(20)9-11(8-12)19-6-7-22-10-14(17)18/h11-14,19H,4-10H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 334.41 g/mol, XLogP of 2.79, 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-(2,2-difluoroethoxy)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 103081167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).