ethyl (E,5S)-5-amino-5-phenylpent-2-enoate

C13H17NO2 — CID 134945701

IUPACethyl (E,5S)-5-amino-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](N)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)10-6-9-12(14)11-7-4-3-5-8-11/h3-8,10,12H,2,9,14H2,1H3/b10-6+/t12-/m0/s1
InChIKeyPTZMTVLEXQTWFF-JXPAYYINSA-N
MW219.28 g/mol
LogP2.20
Rot. Bonds5

About ethyl (E,5S)-5-amino-5-phenylpent-2-enoate

ethyl (E,5S)-5-amino-5-phenylpent-2-enoate (PubChem CID 134945701) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl (E,5S)-5-amino-5-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E,5S)-5-amino-5-phenylpent-2-enoate
PubChem CID134945701
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl (E,5S)-5-amino-5-phenylpent-2-enoate
SMILESCCOC(=O)/C=C/C[C@H](N)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)10-6-9-12(14)11-7-4-3-5-8-11/h3-8,10,12H,2,9,14H2,1H3/b10-6+/t12-/m0/s1
InChIKeyPTZMTVLEXQTWFF-JXPAYYINSA-N
XLogP2.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.20
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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Related Compounds

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CID 142678545
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Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-5-amino-5-phenylpent-2-enoate?
The IUPAC name of ethyl (E,5S)-5-amino-5-phenylpent-2-enoate (CID 134945701) is ethyl (E,5S)-5-amino-5-phenylpent-2-enoate.
What is the SMILES notation for ethyl (E,5S)-5-amino-5-phenylpent-2-enoate?
The canonical SMILES for ethyl (E,5S)-5-amino-5-phenylpent-2-enoate is CCOC(=O)/C=C/C[C@H](N)c1ccccc1.
What is the InChIKey of ethyl (E,5S)-5-amino-5-phenylpent-2-enoate?
The InChIKey is PTZMTVLEXQTWFF-JXPAYYINSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-16-13(15)10-6-9-12(14)11-7-4-3-5-8-11/h3-8,10,12H,2,9,14H2,1H3/b10-6+/t12-/m0/s1.
What are the key properties of ethyl (E,5S)-5-amino-5-phenylpent-2-enoate?
ethyl (E,5S)-5-amino-5-phenylpent-2-enoate has a molecular weight of 219.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5S)-5-amino-5-phenylpent-2-enoate is sourced from PubChem (CID 134945701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).