tert-butyl (Z)-3-hydroxy-2-[(2-methylphenyl)iminomethyl]but-2-enoate

C16H21NO3 — CID 135843473

IUPACtert-butyl (Z)-3-hydroxy-2-[(2-methylphenyl)iminomethyl]but-2-enoate
SMILESC/C(O)=C(\C=N\c1ccccc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-11-8-6-7-9-14(11)17-10-13(12(2)18)15(19)20-16(3,4)5/h6-10,18H,1-5H3/b13-12-,17-10+
InChIKeyONYXGHBXEJGVPO-RHWHEEJFSA-N
MW275.35 g/mol
LogP3.87
Rot. Bonds3

About tert-butyl (Z)-3-hydroxy-2-[(2-methylphenyl)iminomethyl]but-2-enoate

tert-butyl (Z)-3-hydroxy-2-[(2-methylphenyl)iminomethyl]but-2-enoate (PubChem CID 135843473) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl (Z)-3-hydroxy-2-[(2-methylphenyl)iminomethyl]but-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-3-hydroxy-2-[(2-methylphenyl)iminomethyl]but-2-enoate
PubChem CID135843473
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl (Z)-3-hydroxy-2-[(2-methylphenyl)iminomethyl]but-2-enoate
SMILESC/C(O)=C(\C=N\c1ccccc1C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-11-8-6-7-9-14(11)17-10-13(12(2)18)15(19)20-16(3,4)5/h6-10,18H,1-5H3/b13-12-,17-10+
InChIKeyONYXGHBXEJGVPO-RHWHEEJFSA-N
XLogP3.87
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate
CID 177470894
tert-butyl N-(2-methylphenyl)iminocarbamate
CID 45158398
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
tert-butyl 3-methyl-2-oxo-3-phenylbutanoate
CID 158932795
tert-butyl 2-methyl-4,4,4-triphenylbut-2-enoate
CID 174508646
tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate
CID 118428762
tert-butyl (E)-2-methyl-4-phenylbut-2-enoate
CID 10857330
tert-butyl 2,3-dimethyl-5-phenylpenta-2,4-dienoate
CID 174057305
ditert-butyl 2-(2-methylphenyl)propanedioate
CID 11120338
[2-[[(Z)-2-ethoxycarbonyl-3-hydroxypent-2-enylidene]amino]phenyl]methyl benzoate
CID 135464267
(E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135737510
tert-butyl 2-(benzhydrylideneamino)-2-oxoacetate
CID 11088166

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-hydroxy-2-[(2-methylphenyl)iminomethyl]but-2-enoate?
The IUPAC name of tert-butyl (Z)-3-hydroxy-2-[(2-methylphenyl)iminomethyl]but-2-enoate (CID 135843473) is tert-butyl (Z)-3-hydroxy-2-[(2-methylphenyl)iminomethyl]but-2-enoate.
What is the SMILES notation for tert-butyl (Z)-3-hydroxy-2-[(2-methylphenyl)iminomethyl]but-2-enoate?
The canonical SMILES for tert-butyl (Z)-3-hydroxy-2-[(2-methylphenyl)iminomethyl]but-2-enoate is C/C(O)=C(\C=N\c1ccccc1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (Z)-3-hydroxy-2-[(2-methylphenyl)iminomethyl]but-2-enoate?
The InChIKey is ONYXGHBXEJGVPO-RHWHEEJFSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-8-6-7-9-14(11)17-10-13(12(2)18)15(19)20-16(3,4)5/h6-10,18H,1-5H3/b13-12-,17-10+.
What are the key properties of tert-butyl (Z)-3-hydroxy-2-[(2-methylphenyl)iminomethyl]but-2-enoate?
tert-butyl (Z)-3-hydroxy-2-[(2-methylphenyl)iminomethyl]but-2-enoate has a molecular weight of 275.35 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-3-hydroxy-2-[(2-methylphenyl)iminomethyl]but-2-enoate is sourced from PubChem (CID 135843473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).