1,1,1-trifluoropropan-2-yl 4-tert-butyl-2,2,3,6,6-pentadeuteriopiperazine-1-carboxylate

C12H21F3N2O2 — CID 148515658

IUPAC1,1,1-trifluoropropan-2-yl 4-tert-butyl-2,2,3,6,6-pentadeuteriopiperazine-1-carboxylate
SMILES[2H]C1N(C(C)(C)C)CC([2H])([2H])N(C(=O)OC(C)C(F)(F)F)C1([2H])[2H]
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/i5D2,6D2,7D
InChIKeyMNJNJZQHMUBFLV-VJPLVGRJSA-N
MW287.34 g/mol
LogP2.49
Rot. Bonds1

About 1,1,1-trifluoropropan-2-yl 4-tert-butyl-2,2,3,6,6-pentadeuteriopiperazine-1-carboxylate

1,1,1-trifluoropropan-2-yl 4-tert-butyl-2,2,3,6,6-pentadeuteriopiperazine-1-carboxylate (PubChem CID 148515658) has the molecular formula C12H21F3N2O2 and a molecular weight of 287.34 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 4-tert-butyl-2,2,3,6,6-pentadeuteriopiperazine-1-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 4-tert-butyl-2,2,3,6,6-pentadeuteriopiperazine-1-carboxylate
PubChem CID148515658
Molecular FormulaC12H21F3N2O2
Molecular Weight287.34 g/mol
Exact Mass287.19
IUPAC Name1,1,1-trifluoropropan-2-yl 4-tert-butyl-2,2,3,6,6-pentadeuteriopiperazine-1-carboxylate
SMILES[2H]C1N(C(C)(C)C)CC([2H])([2H])N(C(=O)OC(C)C(F)(F)F)C1([2H])[2H]
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/i5D2,6D2,7D
InChIKeyMNJNJZQHMUBFLV-VJPLVGRJSA-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 1,1,1-trifluoropropan-2-yl 4-tert-butyl-2,2,3,6,6-pentadeuteriopiperazine-1-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 4-tert-butyl-2,2,3,6,6-pentadeuteriopiperazine-1-carboxylate (CID 148515658) is 1,1,1-trifluoropropan-2-yl 4-tert-butyl-2,2,3,6,6-pentadeuteriopiperazine-1-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 4-tert-butyl-2,2,3,6,6-pentadeuteriopiperazine-1-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 4-tert-butyl-2,2,3,6,6-pentadeuteriopiperazine-1-carboxylate is [2H]C1N(C(C)(C)C)CC([2H])([2H])N(C(=O)OC(C)C(F)(F)F)C1([2H])[2H].
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 4-tert-butyl-2,2,3,6,6-pentadeuteriopiperazine-1-carboxylate?
The InChIKey is MNJNJZQHMUBFLV-VJPLVGRJSA-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/i5D2,6D2,7D.
What are the key properties of 1,1,1-trifluoropropan-2-yl 4-tert-butyl-2,2,3,6,6-pentadeuteriopiperazine-1-carboxylate?
1,1,1-trifluoropropan-2-yl 4-tert-butyl-2,2,3,6,6-pentadeuteriopiperazine-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 1,1,1-trifluoropropan-2-yl 4-tert-butyl-2,2,3,6,6-pentadeuteriopiperazine-1-carboxylate is sourced from PubChem (CID 148515658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).