tert-butyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate

C22H21N3O4 — CID 135956237

IUPACtert-butyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate
SMILESC/C(O)=C(/C(=O)OC(C)(C)C)C1=N/C(=N\C(=O)c2cccnc2)c2ccccc21
InChIInChI=1S/C22H21N3O4/c1-13(26)17(21(28)29-22(2,3)4)18-15-9-5-6-10-16(15)19(24-18)25-20(27)14-8-7-11-23-12-14/h5-12,26H,1-4H3/b17-13-,25-19-
InChIKeyOWWWNYLTMUYBQE-LEVAKHSJSA-N
MW391.43 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate

tert-butyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate (PubChem CID 135956237) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is tert-butyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate
PubChem CID135956237
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Nametert-butyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate
SMILESC/C(O)=C(/C(=O)OC(C)(C)C)C1=N/C(=N\C(=O)c2cccnc2)c2ccccc21
InChIInChI=1S/C22H21N3O4/c1-13(26)17(21(28)29-22(2,3)4)18-15-9-5-6-10-16(15)19(24-18)25-20(27)14-8-7-11-23-12-14/h5-12,26H,1-4H3/b17-13-,25-19-
InChIKeyOWWWNYLTMUYBQE-LEVAKHSJSA-N
XLogP3.64
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate
CID 135938648
tert-butyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate
CID 135535426
methyl 3-hydroxy-2-[3-(3,4,5-trimethoxybenzoyl)iminoisoindol-1-yl]but-2-enoate
CID 136833662
methyl (E)-3-hydroxy-2-[3-[(E)-3-phenylprop-2-enoyl]iminoisoindol-1-yl]but-2-enoate
CID 135535386
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
N-sulfanylidenepyridine-3-carboxamide
CID 23289350
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
tert-butyl 3-oxo-3-pyridin-3-ylpropanoate
CID 22925074
tert-butyl N-(1-pyridin-3-ylethenylamino)carbamate
CID 2589873
(Z)-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylprop-1-en-1-olate
CID 134125128
tert-butyl N-benzyl-N-(pyridine-3-carbonyl)carbamate
CID 101149304
CID 157283677
CID 157283677

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate?
The IUPAC name of tert-butyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate (CID 135956237) is tert-butyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate.
What is the SMILES notation for tert-butyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate?
The canonical SMILES for tert-butyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate is C/C(O)=C(/C(=O)OC(C)(C)C)C1=N/C(=N\C(=O)c2cccnc2)c2ccccc21.
What is the InChIKey of tert-butyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate?
The InChIKey is OWWWNYLTMUYBQE-LEVAKHSJSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-13(26)17(21(28)29-22(2,3)4)18-15-9-5-6-10-16(15)19(24-18)25-20(27)14-8-7-11-23-12-14/h5-12,26H,1-4H3/b17-13-,25-19-.
What are the key properties of tert-butyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate?
tert-butyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate has a molecular weight of 391.43 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-3-hydroxy-2-[3-(pyridine-3-carbonylimino)isoindol-1-yl]but-2-enoate is sourced from PubChem (CID 135956237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).