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

C26H43F3N4O5 — CID 175928253

IUPACtert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;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(N)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(NC(=O)C(F)(F)F)C2
InChIInChI=1S/C14H21F3N2O3.C12H22N2O2/c1-13(2,3)22-12(21)19-9-4-5-10(19)7-8(6-9)18-11(20)14(15,16)17;1-12(2,3)16-11(15)14-9-4-5-10(14)7-8(13)6-9/h8-10H,4-7H2,1-3H3,(H,18,20);8-10H,4-7,13H2,1-3H3/t2*8?,9-,10+
InChIKeyIGFDDNLPKMCMHN-PRSNQCFJSA-N
MW548.65 g/mol
LogP4.47
Rot. Bonds1

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

tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175928253) has the molecular formula C26H43F3N4O5 and a molecular weight of 548.65 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID175928253
Molecular FormulaC26H43F3N4O5
Molecular Weight548.65 g/mol
Exact Mass548.32
IUPAC Nametert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;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(N)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(NC(=O)C(F)(F)F)C2
InChIInChI=1S/C14H21F3N2O3.C12H22N2O2/c1-13(2,3)22-12(21)19-9-4-5-10(19)7-8(6-9)18-11(20)14(15,16)17;1-12(2,3)16-11(15)14-9-4-5-10(14)7-8(13)6-9/h8-10H,4-7H2,1-3H3,(H,18,20);8-10H,4-7,13H2,1-3H3/t2*8?,9-,10+
InChIKeyIGFDDNLPKMCMHN-PRSNQCFJSA-N
XLogP4.47
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;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 tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 175928253) is tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;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(N)C2.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(NC(=O)C(F)(F)F)C2.
What is the InChIKey of tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is IGFDDNLPKMCMHN-PRSNQCFJSA-N. The full InChI is InChI=1S/C14H21F3N2O3.C12H22N2O2/c1-13(2,3)22-12(21)19-9-4-5-10(19)7-8(6-9)18-11(20)14(15,16)17;1-12(2,3)16-11(15)14-9-4-5-10(14)7-8(13)6-9/h8-10H,4-7H2,1-3H3,(H,18,20);8-10H,4-7,13H2,1-3H3/t2*8?,9-,10+.
What are the key properties of tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 548.65 g/mol, XLogP of 4.47, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl (1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175928253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).