methyl (E,2R)-2-acetamido-2-benzoyloct-4-enoate

C18H23NO4 — CID 100965048

IUPACmethyl (E,2R)-2-acetamido-2-benzoyloct-4-enoate
SMILESCCC/C=C/C[C@](NC(C)=O)(C(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C18H23NO4/c1-4-5-6-10-13-18(17(22)23-3,19-14(2)20)16(21)15-11-8-7-9-12-15/h6-12H,4-5,13H2,1-3H3,(H,19,20)/b10-6+/t18-/m1/s1
InChIKeyZGTMHZPYTPKGGL-WGLAMXGCSA-N
MW317.39 g/mol
LogP2.66
Rot. Bonds8

About methyl (E,2R)-2-acetamido-2-benzoyloct-4-enoate

methyl (E,2R)-2-acetamido-2-benzoyloct-4-enoate (PubChem CID 100965048) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl (E,2R)-2-acetamido-2-benzoyloct-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R)-2-acetamido-2-benzoyloct-4-enoate
PubChem CID100965048
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Namemethyl (E,2R)-2-acetamido-2-benzoyloct-4-enoate
SMILESCCC/C=C/C[C@](NC(C)=O)(C(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C18H23NO4/c1-4-5-6-10-13-18(17(22)23-3,19-14(2)20)16(21)15-11-8-7-9-12-15/h6-12H,4-5,13H2,1-3H3,(H,19,20)/b10-6+/t18-/m1/s1
InChIKeyZGTMHZPYTPKGGL-WGLAMXGCSA-N
XLogP2.66
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Diethyl(acetylamino)(benzyl)propanedioate
CID 245812
ethyl N-(5-oxo-5-phenylpentanoyl)phenylalaninate
CID 20969080
Diethyl (acetylamino)(2,6-difluorobenzyl)malonate
CID 2207833
Diethyl acetamido(2-oxo-2-phenylethyl)propanedioate
CID 233989
Diethyl 2-acetamido-2-[2-(4-octylphenyl)-2-oxo-ethyl] propanedioate
CID 9868251
Diethyl (acetylamino)(4-fluorobenzyl)propanedioate
CID 2727877
Diethyl 2-phenacyl-2-(propanoylamino)propanedioate
CID 10861030
Diethyl 2-(butanoylamino)-2-phenacylpropanedioate
CID 10882996
Methyl 1-benzamido-2-phenylcyclopropane-1-carboxylate
CID 13045392
methyl (2S)-2-[4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoylamino]-3-phenylpropanoate
CID 146553180
1,3-Diethyl 2-(acetylamino)-2-(2-(4-octylphenyl)ethyl)propanedioate
CID 9845753
Diethyl 2-acetamido-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 3120443

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R)-2-acetamido-2-benzoyloct-4-enoate?
The IUPAC name of methyl (E,2R)-2-acetamido-2-benzoyloct-4-enoate (CID 100965048) is methyl (E,2R)-2-acetamido-2-benzoyloct-4-enoate.
What is the SMILES notation for methyl (E,2R)-2-acetamido-2-benzoyloct-4-enoate?
The canonical SMILES for methyl (E,2R)-2-acetamido-2-benzoyloct-4-enoate is CCC/C=C/C[C@](NC(C)=O)(C(=O)OC)C(=O)c1ccccc1.
What is the InChIKey of methyl (E,2R)-2-acetamido-2-benzoyloct-4-enoate?
The InChIKey is ZGTMHZPYTPKGGL-WGLAMXGCSA-N. The full InChI is InChI=1S/C18H23NO4/c1-4-5-6-10-13-18(17(22)23-3,19-14(2)20)16(21)15-11-8-7-9-12-15/h6-12H,4-5,13H2,1-3H3,(H,19,20)/b10-6+/t18-/m1/s1.
What are the key properties of methyl (E,2R)-2-acetamido-2-benzoyloct-4-enoate?
methyl (E,2R)-2-acetamido-2-benzoyloct-4-enoate has a molecular weight of 317.39 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R)-2-acetamido-2-benzoyloct-4-enoate is sourced from PubChem (CID 100965048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).