methyl (E)-4-amino-5-phenylpent-2-enoate

C12H15NO2 — CID 5370455

IUPACmethyl (E)-4-amino-5-phenylpent-2-enoate
SMILESCOC(=O)/C=C/C(N)Cc1ccccc1
InChIInChI=1S/C12H15NO2/c1-15-12(14)8-7-11(13)9-10-5-3-2-4-6-10/h2-8,11H,9,13H2,1H3/b8-7+
InChIKeyGIBLLUQATZGTAM-BQYQJAHWSA-N
MW205.26 g/mol
LogP1.29
Rot. Bonds4

About methyl (E)-4-amino-5-phenylpent-2-enoate

methyl (E)-4-amino-5-phenylpent-2-enoate (PubChem CID 5370455) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl (E)-4-amino-5-phenylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-amino-5-phenylpent-2-enoate
PubChem CID5370455
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl (E)-4-amino-5-phenylpent-2-enoate
SMILESCOC(=O)/C=C/C(N)Cc1ccccc1
InChIInChI=1S/C12H15NO2/c1-15-12(14)8-7-11(13)9-10-5-3-2-4-6-10/h2-8,11H,9,13H2,1H3/b8-7+
InChIKeyGIBLLUQATZGTAM-BQYQJAHWSA-N
XLogP1.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl (E)-4-amino-5-phenylpent-2-enoate?
The IUPAC name of methyl (E)-4-amino-5-phenylpent-2-enoate (CID 5370455) is methyl (E)-4-amino-5-phenylpent-2-enoate.
What is the SMILES notation for methyl (E)-4-amino-5-phenylpent-2-enoate?
The canonical SMILES for methyl (E)-4-amino-5-phenylpent-2-enoate is COC(=O)/C=C/C(N)Cc1ccccc1.
What is the InChIKey of methyl (E)-4-amino-5-phenylpent-2-enoate?
The InChIKey is GIBLLUQATZGTAM-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H15NO2/c1-15-12(14)8-7-11(13)9-10-5-3-2-4-6-10/h2-8,11H,9,13H2,1H3/b8-7+.
What are the key properties of methyl (E)-4-amino-5-phenylpent-2-enoate?
methyl (E)-4-amino-5-phenylpent-2-enoate has a molecular weight of 205.26 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-amino-5-phenylpent-2-enoate is sourced from PubChem (CID 5370455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).