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

C14H23F3N2O3 — CID 103867606

IUPACtert-butyl 3-(2,2,2-trifluoroethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NOCC(F)(F)F)C2
InChIInChI=1S/C14H23F3N2O3/c1-13(2,3)22-12(20)19-10-4-5-11(19)7-9(6-10)18-21-8-14(15,16)17/h9-11,18H,4-8H2,1-3H3
InChIKeyFMDNFFSFXAXYSH-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.00
Rot. Bonds3

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

tert-butyl 3-(2,2,2-trifluoroethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 103867606) has the molecular formula C14H23F3N2O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is tert-butyl 3-(2,2,2-trifluoroethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,2,2-trifluoroethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID103867606
Molecular FormulaC14H23F3N2O3
Molecular Weight324.34 g/mol
Exact Mass324.17
IUPAC Nametert-butyl 3-(2,2,2-trifluoroethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(NOCC(F)(F)F)C2
InChIInChI=1S/C14H23F3N2O3/c1-13(2,3)22-12(20)19-10-4-5-11(19)7-9(6-10)18-21-8-14(15,16)17/h9-11,18H,4-8H2,1-3H3
InChIKeyFMDNFFSFXAXYSH-UHFFFAOYSA-N
XLogP3.00
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(ethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 82710466
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 104857661
tert-butyl 3-[(3-ethoxycyclobutyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103921567
tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 144814755
2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 98126153
tert-butyl 3-[(3-methylcyclopentyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103700806
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl 3-(cyclopropanecarbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939001
tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951229
tert-butyl 3-(piperidin-1-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103881761

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,2,2-trifluoroethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(2,2,2-trifluoroethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 103867606) is tert-butyl 3-(2,2,2-trifluoroethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,2,2-trifluoroethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2,2,2-trifluoroethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(NOCC(F)(F)F)C2.
What is the InChIKey of tert-butyl 3-(2,2,2-trifluoroethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FMDNFFSFXAXYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O3/c1-13(2,3)22-12(20)19-10-4-5-11(19)7-9(6-10)18-21-8-14(15,16)17/h9-11,18H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-(2,2,2-trifluoroethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(2,2,2-trifluoroethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 324.34 g/mol, XLogP of 3.00, 3 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-trifluoroethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 103867606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).