tert-butyl 4-[[2-(4-ethoxy-3,3-dimethyl-4-oxobut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C25H33F3N2O4 — CID 134496411

IUPACtert-butyl 4-[[2-(4-ethoxy-3,3-dimethyl-4-oxobut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)C(C)(C)C#Cc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H33F3N2O4/c1-7-33-21(31)24(5,6)11-10-18-16-20(25(26,27)28)9-8-19(18)17-29-12-14-30(15-13-29)22(32)34-23(2,3)4/h8-9,16H,7,12-15,17H2,1-6H3
InChIKeyRKBRHWHZSGXYEQ-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.70
Rot. Bonds4

About tert-butyl 4-[[2-(4-ethoxy-3,3-dimethyl-4-oxobut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-(4-ethoxy-3,3-dimethyl-4-oxobut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 134496411) has the molecular formula C25H33F3N2O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is tert-butyl 4-[[2-(4-ethoxy-3,3-dimethyl-4-oxobut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(4-ethoxy-3,3-dimethyl-4-oxobut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID134496411
Molecular FormulaC25H33F3N2O4
Molecular Weight482.54 g/mol
Exact Mass482.24
IUPAC Nametert-butyl 4-[[2-(4-ethoxy-3,3-dimethyl-4-oxobut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)C(C)(C)C#Cc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H33F3N2O4/c1-7-33-21(31)24(5,6)11-10-18-16-20(25(26,27)28)9-8-19(18)17-29-12-14-30(15-13-29)22(32)34-23(2,3)4/h8-9,16H,7,12-15,17H2,1-6H3
InChIKeyRKBRHWHZSGXYEQ-UHFFFAOYSA-N
XLogP4.70
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(4-ethoxy-3,3-dimethyl-4-oxobut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(4-ethoxy-3,3-dimethyl-4-oxobut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 134496411) is tert-butyl 4-[[2-(4-ethoxy-3,3-dimethyl-4-oxobut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(4-ethoxy-3,3-dimethyl-4-oxobut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(4-ethoxy-3,3-dimethyl-4-oxobut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CCOC(=O)C(C)(C)C#Cc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-(4-ethoxy-3,3-dimethyl-4-oxobut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is RKBRHWHZSGXYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N2O4/c1-7-33-21(31)24(5,6)11-10-18-16-20(25(26,27)28)9-8-19(18)17-29-12-14-30(15-13-29)22(32)34-23(2,3)4/h8-9,16H,7,12-15,17H2,1-6H3.
What are the key properties of tert-butyl 4-[[2-(4-ethoxy-3,3-dimethyl-4-oxobut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-(4-ethoxy-3,3-dimethyl-4-oxobut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(4-ethoxy-3,3-dimethyl-4-oxobut-1-ynyl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134496411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).