[3-hydroxy-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] N-tert-butylcarbamate

C19H26N2O4 — CID 134471791

IUPAC[3-hydroxy-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1ccc(/C=C/C(=O)N2CCCCC2)c(O)c1
InChIInChI=1S/C19H26N2O4/c1-19(2,3)20-18(24)25-15-9-7-14(16(22)13-15)8-10-17(23)21-11-5-4-6-12-21/h7-10,13,22H,4-6,11-12H2,1-3H3,(H,20,24)/b10-8+
InChIKeyHZNNEIVITYDJPF-CSKARUKUSA-N
MW346.43 g/mol
LogP3.30
Rot. Bonds3

About [3-hydroxy-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] N-tert-butylcarbamate

[3-hydroxy-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] N-tert-butylcarbamate (PubChem CID 134471791) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is [3-hydroxy-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-hydroxy-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] N-tert-butylcarbamate
PubChem CID134471791
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name[3-hydroxy-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1ccc(/C=C/C(=O)N2CCCCC2)c(O)c1
InChIInChI=1S/C19H26N2O4/c1-19(2,3)20-18(24)25-15-9-7-14(16(22)13-15)8-10-17(23)21-11-5-4-6-12-21/h7-10,13,22H,4-6,11-12H2,1-3H3,(H,20,24)/b10-8+
InChIKeyHZNNEIVITYDJPF-CSKARUKUSA-N
XLogP3.30
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [3-hydroxy-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] N-tert-butylcarbamate?
The IUPAC name of [3-hydroxy-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] N-tert-butylcarbamate (CID 134471791) is [3-hydroxy-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [3-hydroxy-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] N-tert-butylcarbamate?
The canonical SMILES for [3-hydroxy-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1ccc(/C=C/C(=O)N2CCCCC2)c(O)c1.
What is the InChIKey of [3-hydroxy-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] N-tert-butylcarbamate?
The InChIKey is HZNNEIVITYDJPF-CSKARUKUSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,3)20-18(24)25-15-9-7-14(16(22)13-15)8-10-17(23)21-11-5-4-6-12-21/h7-10,13,22H,4-6,11-12H2,1-3H3,(H,20,24)/b10-8+.
What are the key properties of [3-hydroxy-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] N-tert-butylcarbamate?
[3-hydroxy-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] N-tert-butylcarbamate has a molecular weight of 346.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 134471791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).