(2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-2,3,5,5-tetradeuteriopiperazine-1-carboxylate

C12H21F3N2O2 — CID 148515632

IUPAC(2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-2,3,5,5-tetradeuteriopiperazine-1-carboxylate
SMILES[2H]C1C([2H])N(C(C)(C)C)C([2H])([2H])CN1C(=O)OC([2H])(C)C(F)(F)F
InChIInChI=1S/C12H21F3N2O2/c1-9(12(13,14)15)19-10(18)16-5-7-17(8-6-16)11(2,3)4/h9H,5-8H2,1-4H3/i5D,7D,8D2,9D
InChIKeyMNJNJZQHMUBFLV-HZULULISSA-N
MW287.34 g/mol
LogP2.49
Rot. Bonds1

About (2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-2,3,5,5-tetradeuteriopiperazine-1-carboxylate

(2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-2,3,5,5-tetradeuteriopiperazine-1-carboxylate (PubChem CID 148515632) has the molecular formula C12H21F3N2O2 and a molecular weight of 287.34 g/mol. Its IUPAC name is (2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-2,3,5,5-tetradeuteriopiperazine-1-carboxylate.

Molecular Properties

Compound Name(2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-2,3,5,5-tetradeuteriopiperazine-1-carboxylate
PubChem CID148515632
Molecular FormulaC12H21F3N2O2
Molecular Weight287.34 g/mol
Exact Mass287.19
IUPAC Name(2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-2,3,5,5-tetradeuteriopiperazine-1-carboxylate
SMILES[2H]C1C([2H])N(C(C)(C)C)C([2H])([2H])CN1C(=O)OC([2H])(C)C(F)(F)F
InChIInChI=1S/C12H21F3N2O2/c1-9(12(13,14)15)19-10(18)16-5-7-17(8-6-16)11(2,3)4/h9H,5-8H2,1-4H3/i5D,7D,8D2,9D
InChIKeyMNJNJZQHMUBFLV-HZULULISSA-N
XLogP2.49
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-2,3,5,5-tetradeuteriopiperazine-1-carboxylate?
The IUPAC name of (2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-2,3,5,5-tetradeuteriopiperazine-1-carboxylate (CID 148515632) is (2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-2,3,5,5-tetradeuteriopiperazine-1-carboxylate.
What is the SMILES notation for (2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-2,3,5,5-tetradeuteriopiperazine-1-carboxylate?
The canonical SMILES for (2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-2,3,5,5-tetradeuteriopiperazine-1-carboxylate is [2H]C1C([2H])N(C(C)(C)C)C([2H])([2H])CN1C(=O)OC([2H])(C)C(F)(F)F.
What is the InChIKey of (2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-2,3,5,5-tetradeuteriopiperazine-1-carboxylate?
The InChIKey is MNJNJZQHMUBFLV-HZULULISSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-9(12(13,14)15)19-10(18)16-5-7-17(8-6-16)11(2,3)4/h9H,5-8H2,1-4H3/i5D,7D,8D2,9D.
What are the key properties of (2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-2,3,5,5-tetradeuteriopiperazine-1-carboxylate?
(2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-2,3,5,5-tetradeuteriopiperazine-1-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-2,3,5,5-tetradeuteriopiperazine-1-carboxylate is sourced from PubChem (CID 148515632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).