N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroacetamide;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H34F6N4O4 — CID 175928249

IUPACN-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroacetamide;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(NC(=O)C(F)(F)F)C2.O=C(NC1C[C@H]2CC[C@@H](C1)N2)C(F)(F)F
InChIInChI=1S/C14H21F3N2O3.C9H13F3N2O/c1-13(2,3)22-12(21)19-9-4-5-10(19)7-8(6-9)18-11(20)14(15,16)17;10-9(11,12)8(15)14-7-3-5-1-2-6(4-7)13-5/h8-10H,4-7H2,1-3H3,(H,18,20);5-7,13H,1-4H2,(H,14,15)/t8?,9-,10+;5-,6+,7?
InChIKeyIMLQZCVHHFAHSC-WIJYZMSPSA-N
MW544.54 g/mol
LogP3.54
Rot. Bonds2

About N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroacetamide;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroacetamide;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175928249) has the molecular formula C23H34F6N4O4 and a molecular weight of 544.54 g/mol. Its IUPAC name is N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroacetamide;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound NameN-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroacetamide;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID175928249
Molecular FormulaC23H34F6N4O4
Molecular Weight544.54 g/mol
Exact Mass544.25
IUPAC NameN-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroacetamide;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(NC(=O)C(F)(F)F)C2.O=C(NC1C[C@H]2CC[C@@H](C1)N2)C(F)(F)F
InChIInChI=1S/C14H21F3N2O3.C9H13F3N2O/c1-13(2,3)22-12(21)19-9-4-5-10(19)7-8(6-9)18-11(20)14(15,16)17;10-9(11,12)8(15)14-7-3-5-1-2-6(4-7)13-5/h8-10H,4-7H2,1-3H3,(H,18,20);5-7,13H,1-4H2,(H,14,15)/t8?,9-,10+;5-,6+,7?
InChIKeyIMLQZCVHHFAHSC-WIJYZMSPSA-N
XLogP3.54
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.54
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroacetamide;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroacetamide;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroacetamide;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 175928249) is N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroacetamide;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroacetamide;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroacetamide;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(NC(=O)C(F)(F)F)C2.O=C(NC1C[C@H]2CC[C@@H](C1)N2)C(F)(F)F.
What is the InChIKey of N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroacetamide;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is IMLQZCVHHFAHSC-WIJYZMSPSA-N. The full InChI is InChI=1S/C14H21F3N2O3.C9H13F3N2O/c1-13(2,3)22-12(21)19-9-4-5-10(19)7-8(6-9)18-11(20)14(15,16)17;10-9(11,12)8(15)14-7-3-5-1-2-6(4-7)13-5/h8-10H,4-7H2,1-3H3,(H,18,20);5-7,13H,1-4H2,(H,14,15)/t8?,9-,10+;5-,6+,7?.
What are the key properties of N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroacetamide;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroacetamide;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 544.54 g/mol, XLogP of 3.54, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2,2,2-trifluoroacetamide;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175928249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).