tert-butyl N-[[3-[1-[(E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyphenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate

C33H48N2O5Si — CID 86725202

IUPACtert-butyl N-[[3-[1-[(E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyphenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)/C=C/c3cccc(O)c3CO[Si](C)(C)C(C)(C)C)CC2)c1
InChIInChI=1S/C33H48N2O5Si/c1-32(2,3)40-31(38)34-22-24-11-9-13-27(21-24)25-17-19-35(20-18-25)30(37)16-15-26-12-10-14-29(36)28(26)23-39-41(7,8)33(4,5)6/h9-16,21,25,36H,17-20,22-23H2,1-8H3,(H,34,38)/b16-15+
InChIKeySQSMSVGVHSVJAP-FOCLMDBBSA-N
MW580.84 g/mol
LogP7.36
Rot. Bonds8

About tert-butyl N-[[3-[1-[(E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyphenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[1-[(E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyphenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate (PubChem CID 86725202) has the molecular formula C33H48N2O5Si and a molecular weight of 580.84 g/mol. Its IUPAC name is tert-butyl N-[[3-[1-[(E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyphenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[1-[(E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyphenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
PubChem CID86725202
Molecular FormulaC33H48N2O5Si
Molecular Weight580.84 g/mol
Exact Mass580.33
IUPAC Nametert-butyl N-[[3-[1-[(E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyphenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)/C=C/c3cccc(O)c3CO[Si](C)(C)C(C)(C)C)CC2)c1
InChIInChI=1S/C33H48N2O5Si/c1-32(2,3)40-31(38)34-22-24-11-9-13-27(21-24)25-17-19-35(20-18-25)30(37)16-15-26-12-10-14-29(36)28(26)23-39-41(7,8)33(4,5)6/h9-16,21,25,36H,17-20,22-23H2,1-8H3,(H,34,38)/b16-15+
InChIKeySQSMSVGVHSVJAP-FOCLMDBBSA-N
XLogP7.36
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.84
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[3-[1-[(E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyphenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[3-[1-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 77492425
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
tert-butyl N-[[3-[1-[3-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropoxy]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 67116187
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
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
(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
methyl 2-cyclopentyl-2-hydroxy-3-[3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]phenoxy]propanoate
CID 90274499
[2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid
CID 71005440
tert-butyl N-[[3-[1-[3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[(3-piperidin-4-ylphenyl)methyl]carbamate;deuterio(fluoro)methane;3-(3,4-dihydroxy-3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 160959308
tert-butyl N-[[3-[1-[3-[[(4-chlorophenyl)-(3-methoxyphenyl)methylidene]amino]propanoyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 89426628
(E)-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 52933710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[1-[(E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyphenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[[3-[1-[(E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyphenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[1-[(E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyphenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[1-[(E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyphenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)/C=C/c3cccc(O)c3CO[Si](C)(C)C(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl N-[[3-[1-[(E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyphenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate?
The InChIKey is SQSMSVGVHSVJAP-FOCLMDBBSA-N. The full InChI is InChI=1S/C33H48N2O5Si/c1-32(2,3)40-31(38)34-22-24-11-9-13-27(21-24)25-17-19-35(20-18-25)30(37)16-15-26-12-10-14-29(36)28(26)23-39-41(7,8)33(4,5)6/h9-16,21,25,36H,17-20,22-23H2,1-8H3,(H,34,38)/b16-15+.
What are the key properties of tert-butyl N-[[3-[1-[(E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyphenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[1-[(E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyphenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate has a molecular weight of 580.84 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[1-[(E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyphenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 86725202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).