tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C16H25F3N2O3 — CID 144814755

IUPACtert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(CC(=O)NCC(F)(F)F)C2
InChIInChI=1S/C16H25F3N2O3/c1-15(2,3)24-14(23)21-11-4-5-12(21)7-10(6-11)8-13(22)20-9-16(17,18)19/h10-12H,4-9H2,1-3H3,(H,20,22)/t10?,11-,12+
InChIKeyCULQVRJUMDTCHS-YOGCLGLASA-N
MW350.38 g/mol
LogP3.23
Rot. Bonds3

About tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 144814755) has the molecular formula C16H25F3N2O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID144814755
Molecular FormulaC16H25F3N2O3
Molecular Weight350.38 g/mol
Exact Mass350.18
IUPAC Nametert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(CC(=O)NCC(F)(F)F)C2
InChIInChI=1S/C16H25F3N2O3/c1-15(2,3)24-14(23)21-11-4-5-12(21)7-10(6-11)8-13(22)20-9-16(17,18)19/h10-12H,4-9H2,1-3H3,(H,20,22)/t10?,11-,12+
InChIKeyCULQVRJUMDTCHS-YOGCLGLASA-N
XLogP3.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 98126153
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl 3-(2,2,2-trifluoroethoxyamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103867606
tert-butyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 104857661
tert-butyl 3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68911164
2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608109
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170038302
tert-butyl 3-(2-hydroxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396485
tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69446830
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 144814755) is tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(CC(=O)NCC(F)(F)F)C2.
What is the InChIKey of tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CULQVRJUMDTCHS-YOGCLGLASA-N. The full InChI is InChI=1S/C16H25F3N2O3/c1-15(2,3)24-14(23)21-11-4-5-12(21)7-10(6-11)8-13(22)20-9-16(17,18)19/h10-12H,4-9H2,1-3H3,(H,20,22)/t10?,11-,12+.
What are the key properties of tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 350.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 144814755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).