tert-butyl (E)-5-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoate

C21H29N3O3 — CID 23175043

IUPACtert-butyl (E)-5-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoate
SMILESCC(/C(=C(\CCCC(=O)OC(C)(C)C)ON)c1ccccc1)n1ccnc1
InChIInChI=1S/C21H29N3O3/c1-16(24-14-13-23-15-24)20(17-9-6-5-7-10-17)18(27-22)11-8-12-19(25)26-21(2,3)4/h5-7,9-10,13-16H,8,11-12,22H2,1-4H3/b20-18-
InChIKeyJNFDSEJDCODYDX-ZZEZOPTASA-N
MW371.48 g/mol
LogP4.26
Rot. Bonds8

About tert-butyl (E)-5-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoate

tert-butyl (E)-5-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoate (PubChem CID 23175043) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl (E)-5-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoate
PubChem CID23175043
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nametert-butyl (E)-5-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoate
SMILESCC(/C(=C(\CCCC(=O)OC(C)(C)C)ON)c1ccccc1)n1ccnc1
InChIInChI=1S/C21H29N3O3/c1-16(24-14-13-23-15-24)20(17-9-6-5-7-10-17)18(27-22)11-8-12-19(25)26-21(2,3)4/h5-7,9-10,13-16H,8,11-12,22H2,1-4H3/b20-18-
InChIKeyJNFDSEJDCODYDX-ZZEZOPTASA-N
XLogP4.26
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-imidazol-1-yl-1-phenylpropan-1-one
CID 13282605
2-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoic acid
CID 54291764
5-[(2-imidazol-1-yl-1-phenylpropylidene)amino]oxypentanoic acid
CID 85079634
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
tert-butyl N-(2-imidazol-1-ylpropyl)carbamate
CID 151187469
ditert-butyl pentanedioate
CID 3016405
(2S)-N-benzyl-N-[(2R)-butan-2-yl]-2-imidazol-1-ylpropanamide
CID 95617382
tert-butyl 6-methyl-5-oxoheptanoate;propan-2-amine
CID 143593402
tert-butyl 6-amino-5-methyl-5-phenylhexanoate
CID 153407915
2-imidazol-1-yl-1-phenyldecan-1-one
CID 71385679
2-imidazol-1-yl-1-phenyltetradecan-1-one
CID 71365660
tert-butyl 4-[5-(hydroxymethyl)-3-(phenoxymethyl)pyrazol-1-yl]butanoate
CID 147991793

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoate?
The IUPAC name of tert-butyl (E)-5-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoate (CID 23175043) is tert-butyl (E)-5-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoate.
What is the SMILES notation for tert-butyl (E)-5-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoate?
The canonical SMILES for tert-butyl (E)-5-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoate is CC(/C(=C(\CCCC(=O)OC(C)(C)C)ON)c1ccccc1)n1ccnc1.
What is the InChIKey of tert-butyl (E)-5-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoate?
The InChIKey is JNFDSEJDCODYDX-ZZEZOPTASA-N. The full InChI is InChI=1S/C21H29N3O3/c1-16(24-14-13-23-15-24)20(17-9-6-5-7-10-17)18(27-22)11-8-12-19(25)26-21(2,3)4/h5-7,9-10,13-16H,8,11-12,22H2,1-4H3/b20-18-.
What are the key properties of tert-butyl (E)-5-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoate?
tert-butyl (E)-5-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoate has a molecular weight of 371.48 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-aminooxy-7-imidazol-1-yl-6-phenyloct-5-enoate is sourced from PubChem (CID 23175043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).