ethyl 3-(4-tert-butylphenyl)-3-methoxyiminopropanoate

C16H23NO3 — CID 54067537

IUPACethyl 3-(4-tert-butylphenyl)-3-methoxyiminopropanoate
SMILESCCOC(=O)CC(=NOC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23NO3/c1-6-20-15(18)11-14(17-19-5)12-7-9-13(10-8-12)16(2,3)4/h7-10H,6,11H2,1-5H3
InChIKeyMEBQLSYVDLNVKJ-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.29
Rot. Bonds5

About ethyl 3-(4-tert-butylphenyl)-3-methoxyiminopropanoate

ethyl 3-(4-tert-butylphenyl)-3-methoxyiminopropanoate (PubChem CID 54067537) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylphenyl)-3-methoxyiminopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylphenyl)-3-methoxyiminopropanoate
PubChem CID54067537
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameethyl 3-(4-tert-butylphenyl)-3-methoxyiminopropanoate
SMILESCCOC(=O)CC(=NOC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23NO3/c1-6-20-15(18)11-14(17-19-5)12-7-9-13(10-8-12)16(2,3)4/h7-10H,6,11H2,1-5H3
InChIKeyMEBQLSYVDLNVKJ-UHFFFAOYSA-N
XLogP3.29
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,2-difluoro-2-[4-[(E)-N-methoxy-C-propylcarbonimidoyl]phenyl]acetate
CID 162398993
ethyl N-[1-(4-tert-butylphenyl)ethenylamino]carbamate
CID 2306545
methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
CID 2757311
ethyl 2-amino-2-(4-tert-butylphenyl)propanoate
CID 3918819
ethyl 4-(2-methoxypropan-2-yl)benzoate
CID 140896338
ethyl (3S)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7044467
ethyl 4-acetamido-4-(4-tert-butylphenyl)-3-oxobutanoate
CID 102588147
ethyl 4,5-bis(4-chlorophenyl)-4-hydroxy-5-oxopentanoate
CID 10667517
ethyl N-(4-tert-butylphenyl)carbamate
CID 20519065
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
[(Z)-4-(4-tert-butylphenyl)-1-ethoxy-1,4-dioxobut-2-en-2-yl]oxidanium
CID 163758619
ethyl (2E)-2-[(4-tert-butylphenyl)hydrazinylidene]propanoate
CID 5377178

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butylphenyl)-3-methoxyiminopropanoate?
The IUPAC name of ethyl 3-(4-tert-butylphenyl)-3-methoxyiminopropanoate (CID 54067537) is ethyl 3-(4-tert-butylphenyl)-3-methoxyiminopropanoate.
What is the SMILES notation for ethyl 3-(4-tert-butylphenyl)-3-methoxyiminopropanoate?
The canonical SMILES for ethyl 3-(4-tert-butylphenyl)-3-methoxyiminopropanoate is CCOC(=O)CC(=NOC)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 3-(4-tert-butylphenyl)-3-methoxyiminopropanoate?
The InChIKey is MEBQLSYVDLNVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-6-20-15(18)11-14(17-19-5)12-7-9-13(10-8-12)16(2,3)4/h7-10H,6,11H2,1-5H3.
What are the key properties of ethyl 3-(4-tert-butylphenyl)-3-methoxyiminopropanoate?
ethyl 3-(4-tert-butylphenyl)-3-methoxyiminopropanoate has a molecular weight of 277.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylphenyl)-3-methoxyiminopropanoate is sourced from PubChem (CID 54067537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).