tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate

C26H32N2O5 — CID 77492425

IUPACtert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)C=Cc3ccc(O)c(O)c3)CC2)c1
InChIInChI=1S/C26H32N2O5/c1-26(2,3)33-25(32)27-17-19-5-4-6-21(15-19)20-11-13-28(14-12-20)24(31)10-8-18-7-9-22(29)23(30)16-18/h4-10,15-16,20,29-30H,11-14,17H2,1-3H3,(H,27,32)
InChIKeySJLGXSMMULJSEX-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.54
Rot. Bonds5

About tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate (PubChem CID 77492425) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
PubChem CID77492425
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Nametert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)C=Cc3ccc(O)c(O)c3)CC2)c1
InChIInChI=1S/C26H32N2O5/c1-26(2,3)33-25(32)27-17-19-5-4-6-21(15-19)20-11-13-28(14-12-20)24(31)10-8-18-7-9-22(29)23(30)16-18/h4-10,15-16,20,29-30H,11-14,17H2,1-3H3,(H,27,32)
InChIKeySJLGXSMMULJSEX-UHFFFAOYSA-N
XLogP4.54
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[3-[1-[(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 86725228
(Z)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one
CID 90368492
(E)-3-(3,4-dihydroxyphenyl)-1-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 144547678
(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 52933710
tert-butyl N-[[3-[1-[(E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyphenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 86725202
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3-hydroxy-4-(hydroxymethyl)phenyl]prop-2-en-1-one
CID 123347022
4-[3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]-2-hydroxybenzamide
CID 67116038
benzene-1,3-dicarboxylic acid;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]benzoic acid
CID 158131199
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-[3,4-dihydroxy-5-(hydroxymethyl)phenyl]prop-2-en-1-one
CID 123980055
4-[(1E)-3-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]buta-1,3-dienyl]benzene-1,2-diol
CID 118121003
2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 118121062
tert-butyl N-[[3-[1-[2-(6-oxo-[1,3]dioxolo[4,5-g]chromen-8-yl)acetyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 90208021

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate (CID 77492425) is tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)C=Cc3ccc(O)c(O)c3)CC2)c1.
What is the InChIKey of tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate?
The InChIKey is SJLGXSMMULJSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-26(2,3)33-25(32)27-17-19-5-4-6-21(15-19)20-11-13-28(14-12-20)24(31)10-8-18-7-9-22(29)23(30)16-18/h4-10,15-16,20,29-30H,11-14,17H2,1-3H3,(H,27,32).
What are the key properties of tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate has a molecular weight of 452.55 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 77492425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).