1-O-tert-butyl 2-O-(2,2,2-trifluoroacetyl) (2R,4R)-4-isoquinolin-6-yloxypiperidine-1,2-dicarboxylate

C22H23F3N2O6 — CID 87240128

IUPAC1-O-tert-butyl 2-O-(2,2,2-trifluoroacetyl) (2R,4R)-4-isoquinolin-6-yloxypiperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc3cnccc3c2)C[C@@H]1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C22H23F3N2O6/c1-21(2,3)33-20(30)27-9-7-16(11-17(27)18(28)32-19(29)22(23,24)25)31-15-5-4-14-12-26-8-6-13(14)10-15/h4-6,8,10,12,16-17H,7,9,11H2,1-3H3/t16-,17-/m1/s1
InChIKeyMGYGQZFFPWGZEU-IAGOWNOFSA-N
MW468.43 g/mol
LogP4.01
Rot. Bonds3

About 1-O-tert-butyl 2-O-(2,2,2-trifluoroacetyl) (2R,4R)-4-isoquinolin-6-yloxypiperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(2,2,2-trifluoroacetyl) (2R,4R)-4-isoquinolin-6-yloxypiperidine-1,2-dicarboxylate (PubChem CID 87240128) has the molecular formula C22H23F3N2O6 and a molecular weight of 468.43 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(2,2,2-trifluoroacetyl) (2R,4R)-4-isoquinolin-6-yloxypiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(2,2,2-trifluoroacetyl) (2R,4R)-4-isoquinolin-6-yloxypiperidine-1,2-dicarboxylate
PubChem CID87240128
Molecular FormulaC22H23F3N2O6
Molecular Weight468.43 g/mol
Exact Mass468.15
IUPAC Name1-O-tert-butyl 2-O-(2,2,2-trifluoroacetyl) (2R,4R)-4-isoquinolin-6-yloxypiperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc3cnccc3c2)C[C@@H]1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C22H23F3N2O6/c1-21(2,3)33-20(30)27-9-7-16(11-17(27)18(28)32-19(29)22(23,24)25)31-15-5-4-14-12-26-8-6-13(14)10-15/h4-6,8,10,12,16-17H,7,9,11H2,1-3H3/t16-,17-/m1/s1
InChIKeyMGYGQZFFPWGZEU-IAGOWNOFSA-N
XLogP4.01
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(2,2,2-trifluoroacetyl) (2R,4R)-4-isoquinolin-6-yloxypiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(2,2,2-trifluoroacetyl) (2R,4R)-4-isoquinolin-6-yloxypiperidine-1,2-dicarboxylate (CID 87240128) is 1-O-tert-butyl 2-O-(2,2,2-trifluoroacetyl) (2R,4R)-4-isoquinolin-6-yloxypiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(2,2,2-trifluoroacetyl) (2R,4R)-4-isoquinolin-6-yloxypiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(2,2,2-trifluoroacetyl) (2R,4R)-4-isoquinolin-6-yloxypiperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc3cnccc3c2)C[C@@H]1C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of 1-O-tert-butyl 2-O-(2,2,2-trifluoroacetyl) (2R,4R)-4-isoquinolin-6-yloxypiperidine-1,2-dicarboxylate?
The InChIKey is MGYGQZFFPWGZEU-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H23F3N2O6/c1-21(2,3)33-20(30)27-9-7-16(11-17(27)18(28)32-19(29)22(23,24)25)31-15-5-4-14-12-26-8-6-13(14)10-15/h4-6,8,10,12,16-17H,7,9,11H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-(2,2,2-trifluoroacetyl) (2R,4R)-4-isoquinolin-6-yloxypiperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(2,2,2-trifluoroacetyl) (2R,4R)-4-isoquinolin-6-yloxypiperidine-1,2-dicarboxylate has a molecular weight of 468.43 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(2,2,2-trifluoroacetyl) (2R,4R)-4-isoquinolin-6-yloxypiperidine-1,2-dicarboxylate is sourced from PubChem (CID 87240128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).