tert-butyl (2R)-4-[5-formyl-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate

C17H22F3N3O3 — CID 11501642

IUPACtert-butyl (2R)-4-[5-formyl-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C=O)cc2C(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3N3O3/c1-11-9-22(5-6-23(11)15(25)26-16(2,3)4)14-13(17(18,19)20)7-12(10-24)8-21-14/h7-8,10-11H,5-6,9H2,1-4H3/t11-/m1/s1
InChIKeyOMHUAUVEOGBSIO-LLVKDONJSA-N
MW373.38 g/mol
LogP3.36
Rot. Bonds2

About tert-butyl (2R)-4-[5-formyl-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[5-formyl-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate (PubChem CID 11501642) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is tert-butyl (2R)-4-[5-formyl-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[5-formyl-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
PubChem CID11501642
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Nametert-butyl (2R)-4-[5-formyl-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncc(C=O)cc2C(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3N3O3/c1-11-9-22(5-6-23(11)15(25)26-16(2,3)4)14-13(17(18,19)20)7-12(10-24)8-21-14/h7-8,10-11H,5-6,9H2,1-4H3/t11-/m1/s1
InChIKeyOMHUAUVEOGBSIO-LLVKDONJSA-N
XLogP3.36
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[5-formyl-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[5-formyl-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate (CID 11501642) is tert-butyl (2R)-4-[5-formyl-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[5-formyl-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[5-formyl-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncc(C=O)cc2C(F)(F)F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[5-formyl-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is OMHUAUVEOGBSIO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c1-11-9-22(5-6-23(11)15(25)26-16(2,3)4)14-13(17(18,19)20)7-12(10-24)8-21-14/h7-8,10-11H,5-6,9H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[5-formyl-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[5-formyl-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 373.38 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[5-formyl-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 11501642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).