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

C12H21F3N2O2 — CID 148515647

IUPAC(2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-3,5-dideuteriopiperazine-1-carboxylate
SMILES[2H]C1CN(C(=O)OC([2H])(C)C(F)(F)F)CC([2H])N1C(C)(C)C
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/i7D,8D,9D
InChIKeyMNJNJZQHMUBFLV-PWAMRVOASA-N
MW285.32 g/mol
LogP2.49
Rot. Bonds1

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

(2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-3,5-dideuteriopiperazine-1-carboxylate (PubChem CID 148515647) has the molecular formula C12H21F3N2O2 and a molecular weight of 285.32 g/mol. Its IUPAC name is (2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-3,5-dideuteriopiperazine-1-carboxylate.

Molecular Properties

Compound Name(2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-3,5-dideuteriopiperazine-1-carboxylate
PubChem CID148515647
Molecular FormulaC12H21F3N2O2
Molecular Weight285.32 g/mol
Exact Mass285.17
IUPAC Name(2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-3,5-dideuteriopiperazine-1-carboxylate
SMILES[2H]C1CN(C(=O)OC([2H])(C)C(F)(F)F)CC([2H])N1C(C)(C)C
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/i7D,8D,9D
InChIKeyMNJNJZQHMUBFLV-PWAMRVOASA-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 ≤ 500285.32
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-3,5-dideuteriopiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-2,3,5,5-tetradeuteriopiperazine-1-carboxylate
CID 148515632
1,1,1-trifluoropropan-2-yl 4-tert-butyl-2,2,3,6,6-pentadeuteriopiperazine-1-carboxylate
CID 148515658
1,1,1-trifluoropropan-2-yl 4-tert-butyl-2,3,3,6-tetradeuteriopiperazine-1-carboxylate
CID 148515648
1,1,1-trifluoropropan-2-yl 4-tert-butyl-2,2,3,3,5,6-hexadeuteriopiperazine-1-carboxylate
CID 148515664
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate
CID 134496707
[(2R)-3,3-dimethylbutan-2-yl] piperidine-1-carboxylate
CID 134419210
4-O-tert-butyl 1-O-(1,1,1-trifluoro-3-oxopropan-2-yl) piperazine-1,4-dicarboxylate
CID 140663920
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate
CID 123284912
3-(pyrrolidine-1-carbonyloxy)butan-2-yl pyrrolidine-1-carboxylate
CID 118272075
tert-butyl 4-tert-butylpiperazine-1-carboxylate;methane
CID 161367043
trifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide
CID 140741496

Frequently Asked Questions

What is the IUPAC name of (2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-3,5-dideuteriopiperazine-1-carboxylate?
The IUPAC name of (2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-3,5-dideuteriopiperazine-1-carboxylate (CID 148515647) is (2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-3,5-dideuteriopiperazine-1-carboxylate.
What is the SMILES notation for (2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-3,5-dideuteriopiperazine-1-carboxylate?
The canonical SMILES for (2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-3,5-dideuteriopiperazine-1-carboxylate is [2H]C1CN(C(=O)OC([2H])(C)C(F)(F)F)CC([2H])N1C(C)(C)C.
What is the InChIKey of (2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-3,5-dideuteriopiperazine-1-carboxylate?
The InChIKey is MNJNJZQHMUBFLV-PWAMRVOASA-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/i7D,8D,9D.
What are the key properties of (2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-3,5-dideuteriopiperazine-1-carboxylate?
(2-deuterio-1,1,1-trifluoropropan-2-yl) 4-tert-butyl-3,5-dideuteriopiperazine-1-carboxylate has a molecular weight of 285.32 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-3,5-dideuteriopiperazine-1-carboxylate is sourced from PubChem (CID 148515647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).