tert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C20H28F3N3O4 — CID 118043082

IUPACtert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1N
InChIInChI=1S/C20H28F3N3O4/c1-5-29-17(27)15-11-14(20(21,22)23)10-13(16(15)24)12-25-6-8-26(9-7-25)18(28)30-19(2,3)4/h10-11H,5-9,12,24H2,1-4H3
InChIKeyIQHCCOJAJXAOTB-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.52
Rot. Bonds4

About tert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 118043082) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is tert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID118043082
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Nametert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)cc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1N
InChIInChI=1S/C20H28F3N3O4/c1-5-29-17(27)15-11-14(20(21,22)23)10-13(16(15)24)12-25-6-8-26(9-7-25)18(28)30-19(2,3)4/h10-11H,5-9,12,24H2,1-4H3
InChIKeyIQHCCOJAJXAOTB-UHFFFAOYSA-N
XLogP3.52
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl 4-[(3-ethoxycarbonyl-1H-pyrazol-5-yl)methyl]piperazine-1-carboxylate
CID 134413991
diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate
CID 67475269
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
ethyl 2-amino-3-(piperazin-1-ylmethyl)-5-(trifluoromethoxy)benzoate
CID 174741613
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(2,3,5-trifluorophenyl)methyl]piperazine-1-carboxylate
CID 90725156
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
2-amino-3-chloro-5-fluoro-4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 135157985
tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 123222957

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 118043082) is tert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CCOC(=O)c1cc(C(F)(F)F)cc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1N.
What is the InChIKey of tert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is IQHCCOJAJXAOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O4/c1-5-29-17(27)15-11-14(20(21,22)23)10-13(16(15)24)12-25-6-8-26(9-7-25)18(28)30-19(2,3)4/h10-11H,5-9,12,24H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 431.46 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-amino-3-ethoxycarbonyl-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118043082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).