tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate

C22H32N2O6 — CID 55736349

IUPACtert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate
SMILESCOc1cc(/C=C/C(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C22H32N2O6/c1-22(2,3)30-21(26)23-16-9-11-24(12-10-16)19(25)8-7-15-13-17(27-4)20(29-6)18(14-15)28-5/h7-8,13-14,16H,9-12H2,1-6H3,(H,23,26)/b8-7+
InChIKeyFRHSRZXYKHPLEN-BQYQJAHWSA-N
MW420.51 g/mol
LogP3.24
Rot. Bonds6

About tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate (PubChem CID 55736349) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate
PubChem CID55736349
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Nametert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate
SMILESCOc1cc(/C=C/C(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C22H32N2O6/c1-22(2,3)30-21(26)23-16-9-11-24(12-10-16)19(25)8-7-15-13-17(27-4)20(29-6)18(14-15)28-5/h7-8,13-14,16H,9-12H2,1-6H3,(H,23,26)/b8-7+
InChIKeyFRHSRZXYKHPLEN-BQYQJAHWSA-N
XLogP3.24
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736285
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-1-(4-methylsulfonylpiperidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90585187
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
N-cyclohexyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide
CID 70505550
tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
CID 55972528
tert-butyl N-[2-[[1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 108916837
tert-butyl N-[1-[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
CID 55973426
tert-butyl N-[1-[2-(3-ethenyl-4-methoxyphenyl)acetyl]piperidin-4-yl]carbamate
CID 176516177
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 122147966
(E)-1-(6-azaspiro[3.4]octan-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 171678586
(E)-N-[1-(2-fluorobenzoyl)piperidin-4-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55700165

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate (CID 55736349) is tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate is COc1cc(/C=C/C(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)cc(OC)c1OC.
What is the InChIKey of tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate?
The InChIKey is FRHSRZXYKHPLEN-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-22(2,3)30-21(26)23-16-9-11-24(12-10-16)19(25)8-7-15-13-17(27-4)20(29-6)18(14-15)28-5/h7-8,13-14,16H,9-12H2,1-6H3,(H,23,26)/b8-7+.
What are the key properties of tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate has a molecular weight of 420.51 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 55736349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).