tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C20H27F3N2O4 — CID 70644364

IUPACtert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)Nc1ccc(C(F)(F)F)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27F3N2O4/c1-5-28-17(26)24-16-7-6-14(20(21,22)23)12-15(16)13-8-10-25(11-9-13)18(27)29-19(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3,(H,24,26)
InChIKeyQOQUGWDATCUQAM-UHFFFAOYSA-N
MW416.44 g/mol
LogP5.39
Rot. Bonds3

About tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 70644364) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID70644364
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Nametert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)Nc1ccc(C(F)(F)F)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27F3N2O4/c1-5-28-17(26)24-16-7-6-14(20(21,22)23)12-15(16)13-8-10-25(11-9-13)18(27)29-19(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3,(H,24,26)
InChIKeyQOQUGWDATCUQAM-UHFFFAOYSA-N
XLogP5.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
tert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate
CID 158329884
tert-butyl 4-(5-tert-butyl-2-hydroxyphenyl)piperidine-1-carboxylate
CID 171109282
tert-butyl 4-[2-(3-ethylperoxycarbonylpyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 130187221
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049
tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 90028532
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134365443
tert-butyl 4-[4-(3-ethoxycarbonylpentylamino)-2-fluorophenyl]piperidine-1-carboxylate
CID 170073420
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyridine-6-carboxylate
CID 155167042

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 70644364) is tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate is CCOC(=O)Nc1ccc(C(F)(F)F)cc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is QOQUGWDATCUQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O4/c1-5-28-17(26)24-16-7-6-14(20(21,22)23)12-15(16)13-8-10-25(11-9-13)18(27)29-19(2,3)4/h6-7,12-13H,5,8-11H2,1-4H3,(H,24,26).
What are the key properties of tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 416.44 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 70644364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).