1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate

C17H23NO4 — CID 138453468

IUPAC1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate
SMILESCOC(=O)C(C/C=C/C(=O)OC(C)(C)C)Nc1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-15(19)12-8-11-14(16(20)21-4)18-13-9-6-5-7-10-13/h5-10,12,14,18H,11H2,1-4H3/b12-8+
InChIKeyHKYZJMCEVGEAAJ-XYOKQWHBSA-N
MW305.37 g/mol
LogP2.93
Rot. Bonds6

About 1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate

1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate (PubChem CID 138453468) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate
PubChem CID138453468
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate
SMILESCOC(=O)C(C/C=C/C(=O)OC(C)(C)C)Nc1ccccc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-15(19)12-8-11-14(16(20)21-4)18-13-9-6-5-7-10-13/h5-10,12,14,18H,11H2,1-4H3/b12-8+
InChIKeyHKYZJMCEVGEAAJ-XYOKQWHBSA-N
XLogP2.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate (CID 138453468) is 1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate is COC(=O)C(C/C=C/C(=O)OC(C)(C)C)Nc1ccccc1.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate?
The InChIKey is HKYZJMCEVGEAAJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-15(19)12-8-11-14(16(20)21-4)18-13-9-6-5-7-10-13/h5-10,12,14,18H,11H2,1-4H3/b12-8+.
What are the key properties of 1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate?
1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate has a molecular weight of 305.37 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-methyl (E)-5-anilinohex-2-enedioate is sourced from PubChem (CID 138453468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).