tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate

C18H23F3N2O4 — CID 166449824

IUPACtert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)C(CO)C1
InChIInChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(26)22-7-8-23(14(10-22)11-24)15(25)12-5-4-6-13(9-12)18(19,20)21/h4-6,9,14,24H,7-8,10-11H2,1-3H3
InChIKeyDVZRFJDFJBPXFN-UHFFFAOYSA-N
MW388.39 g/mol
LogP2.76
Rot. Bonds2

About tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate

tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate (PubChem CID 166449824) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
PubChem CID166449824
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Nametert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)C(CO)C1
InChIInChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(26)22-7-8-23(14(10-22)11-24)15(25)12-5-4-6-13(9-12)18(19,20)21/h4-6,9,14,24H,7-8,10-11H2,1-3H3
InChIKeyDVZRFJDFJBPXFN-UHFFFAOYSA-N
XLogP2.76
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 69035917
tert-butyl (3S)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 86706996
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
[4-(2-ethylsulfonylbenzoyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 55747004
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
(3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 121164314
tert-butyl 3-(hydroxymethyl)-4-(2-oxo-3,4-diphenyl-1H-imidazole-5-carbonyl)piperazine-1-carboxylate
CID 25000217
tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 91384795
tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 171779093
ditert-butyl (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylate
CID 59325118
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 81484757

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate (CID 166449824) is tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)C(CO)C1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate?
The InChIKey is DVZRFJDFJBPXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(26)22-7-8-23(14(10-22)11-24)15(25)12-5-4-6-13(9-12)18(19,20)21/h4-6,9,14,24H,7-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate?
tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate has a molecular weight of 388.39 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-4-[3-(trifluoromethyl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 166449824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).