methyl (2R)-2-acetamido-2-benzoylpent-4-enoate

C15H17NO4 — CID 11425839

IUPACmethyl (2R)-2-acetamido-2-benzoylpent-4-enoate
SMILESC=CC[C@](NC(C)=O)(C(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C15H17NO4/c1-4-10-15(14(19)20-3,16-11(2)17)13(18)12-8-6-5-7-9-12/h4-9H,1,10H2,2-3H3,(H,16,17)/t15-/m1/s1
InChIKeyDUQZVRLCRIPPQA-OAHLLOKOSA-N
MW275.30 g/mol
LogP1.49
Rot. Bonds6

About methyl (2R)-2-acetamido-2-benzoylpent-4-enoate

methyl (2R)-2-acetamido-2-benzoylpent-4-enoate (PubChem CID 11425839) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-2-benzoylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-2-benzoylpent-4-enoate
PubChem CID11425839
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl (2R)-2-acetamido-2-benzoylpent-4-enoate
SMILESC=CC[C@](NC(C)=O)(C(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C15H17NO4/c1-4-10-15(14(19)20-3,16-11(2)17)13(18)12-8-6-5-7-9-12/h4-9H,1,10H2,2-3H3,(H,16,17)/t15-/m1/s1
InChIKeyDUQZVRLCRIPPQA-OAHLLOKOSA-N
XLogP1.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.49
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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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-2-benzoylpent-4-enoate?
The IUPAC name of methyl (2R)-2-acetamido-2-benzoylpent-4-enoate (CID 11425839) is methyl (2R)-2-acetamido-2-benzoylpent-4-enoate.
What is the SMILES notation for methyl (2R)-2-acetamido-2-benzoylpent-4-enoate?
The canonical SMILES for methyl (2R)-2-acetamido-2-benzoylpent-4-enoate is C=CC[C@](NC(C)=O)(C(=O)OC)C(=O)c1ccccc1.
What is the InChIKey of methyl (2R)-2-acetamido-2-benzoylpent-4-enoate?
The InChIKey is DUQZVRLCRIPPQA-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H17NO4/c1-4-10-15(14(19)20-3,16-11(2)17)13(18)12-8-6-5-7-9-12/h4-9H,1,10H2,2-3H3,(H,16,17)/t15-/m1/s1.
What are the key properties of methyl (2R)-2-acetamido-2-benzoylpent-4-enoate?
methyl (2R)-2-acetamido-2-benzoylpent-4-enoate has a molecular weight of 275.30 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-2-benzoylpent-4-enoate is sourced from PubChem (CID 11425839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).