tert-butyl N-[[3-[1-[(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate

C29H38N2O5 — CID 86725228

IUPACtert-butyl N-[[3-[1-[(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)/C=C/c3ccc(C(C)(C)O)c(O)c3)CC2)c1
InChIInChI=1S/C29H38N2O5/c1-28(2,3)36-27(34)30-19-21-7-6-8-23(17-21)22-13-15-31(16-14-22)26(33)12-10-20-9-11-24(25(32)18-20)29(4,5)35/h6-12,17-18,22,32,35H,13-16,19H2,1-5H3,(H,30,34)/b12-10+
InChIKeyQSZUOULSKSARTD-ZRDIBKRKSA-N
MW494.63 g/mol
LogP5.06
Rot. Bonds6

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

tert-butyl N-[[3-[1-[(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate (PubChem CID 86725228) has the molecular formula C29H38N2O5 and a molecular weight of 494.63 g/mol. Its IUPAC name is tert-butyl N-[[3-[1-[(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[1-[(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
PubChem CID86725228
Molecular FormulaC29H38N2O5
Molecular Weight494.63 g/mol
Exact Mass494.28
IUPAC Nametert-butyl N-[[3-[1-[(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)/C=C/c3ccc(C(C)(C)O)c(O)c3)CC2)c1
InChIInChI=1S/C29H38N2O5/c1-28(2,3)36-27(34)30-19-21-7-6-8-23(17-21)22-13-15-31(16-14-22)26(33)12-10-20-9-11-24(25(32)18-20)29(4,5)35/h6-12,17-18,22,32,35H,13-16,19H2,1-5H3,(H,30,34)/b12-10+
InChIKeyQSZUOULSKSARTD-ZRDIBKRKSA-N
XLogP5.06
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[1-[(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[[3-[1-[(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[1-[(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[1-[(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(C2CCN(C(=O)/C=C/c3ccc(C(C)(C)O)c(O)c3)CC2)c1.
What is the InChIKey of tert-butyl N-[[3-[1-[(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate?
The InChIKey is QSZUOULSKSARTD-ZRDIBKRKSA-N. The full InChI is InChI=1S/C29H38N2O5/c1-28(2,3)36-27(34)30-19-21-7-6-8-23(17-21)22-13-15-31(16-14-22)26(33)12-10-20-9-11-24(25(32)18-20)29(4,5)35/h6-12,17-18,22,32,35H,13-16,19H2,1-5H3,(H,30,34)/b12-10+.
What are the key properties of tert-butyl N-[[3-[1-[(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[1-[(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate has a molecular weight of 494.63 g/mol, XLogP of 5.06, 6 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-[(E)-3-[3-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]prop-2-enoyl]piperidin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 86725228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).