ethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]but-2-enoate

C21H33NO3 — CID 3679118

IUPACethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]but-2-enoate
SMILESCCOC(=O)C=C(C)NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H33NO3/c1-9-25-18(23)10-14(2)22-13-15-11-16(20(3,4)5)19(24)17(12-15)21(6,7)8/h10-12,22,24H,9,13H2,1-8H3
InChIKeyVNELFTQKRBLFCV-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.54
Rot. Bonds5

About ethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]but-2-enoate

ethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]but-2-enoate (PubChem CID 3679118) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is ethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]but-2-enoate
PubChem CID3679118
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Nameethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]but-2-enoate
SMILESCCOC(=O)C=C(C)NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H33NO3/c1-9-25-18(23)10-14(2)22-13-15-11-16(20(3,4)5)19(24)17(12-15)21(6,7)8/h10-12,22,24H,9,13H2,1-8H3
InChIKeyVNELFTQKRBLFCV-UHFFFAOYSA-N
XLogP4.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.54
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 ethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]but-2-enoate?
The IUPAC name of ethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]but-2-enoate (CID 3679118) is ethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]but-2-enoate.
What is the SMILES notation for ethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]but-2-enoate?
The canonical SMILES for ethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]but-2-enoate is CCOC(=O)C=C(C)NCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of ethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]but-2-enoate?
The InChIKey is VNELFTQKRBLFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-9-25-18(23)10-14(2)22-13-15-11-16(20(3,4)5)19(24)17(12-15)21(6,7)8/h10-12,22,24H,9,13H2,1-8H3.
What are the key properties of ethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]but-2-enoate?
ethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]but-2-enoate has a molecular weight of 347.50 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylamino]but-2-enoate is sourced from PubChem (CID 3679118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).