ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate

C20H27F3N2O4 — CID 156760935

IUPACethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(N2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H27F3N2O4/c1-5-28-17(26)13-6-7-15(20(21,22)23)16(12-13)25-10-8-14(9-11-25)24-18(27)29-19(2,3)4/h6-7,12,14H,5,8-11H2,1-4H3,(H,24,27)
InChIKeyCXVYYXCREPKTKI-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.38
Rot. Bonds4

About ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate

ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate (PubChem CID 156760935) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate
PubChem CID156760935
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Nameethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1ccc(C(F)(F)F)c(N2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C20H27F3N2O4/c1-5-28-17(26)13-6-7-15(20(21,22)23)16(12-13)25-10-8-14(9-11-25)24-18(27)29-19(2,3)4/h6-7,12,14H,5,8-11H2,1-4H3,(H,24,27)
InChIKeyCXVYYXCREPKTKI-UHFFFAOYSA-N
XLogP4.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 141496913
tert-butyl N-[1-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]piperidin-4-yl]carbamate
CID 145278901
ethyl 3-amino-5-fluoro-4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]benzoate
CID 151847702
ethyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 19386082
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
tert-butyl N-[1-[2-(aminomethyl)phenyl]piperidin-4-yl]carbamate
CID 67417632
methyl 3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl]amino]-4-(trifluoromethyl)benzoate
CID 166745945
tert-butyl N-[1-[[4-amino-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 134576469
ethyl 3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]benzoate
CID 156761076
tert-butyl N-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 67342449
tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
CID 91506279

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate (CID 156760935) is ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate is CCOC(=O)c1ccc(C(F)(F)F)c(N2CCC(NC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate?
The InChIKey is CXVYYXCREPKTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O4/c1-5-28-17(26)13-6-7-15(20(21,22)23)16(12-13)25-10-8-14(9-11-25)24-18(27)29-19(2,3)4/h6-7,12,14H,5,8-11H2,1-4H3,(H,24,27).
What are the key properties of ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate?
ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate has a molecular weight of 416.44 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 156760935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).