ethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate

C13H16FNO2 — CID 69137611

IUPACethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate
SMILESCCOC(=O)C=C(N)CCc1ccc(F)cc1
InChIInChI=1S/C13H16FNO2/c1-2-17-13(16)9-12(15)8-5-10-3-6-11(14)7-4-10/h3-4,6-7,9H,2,5,8,15H2,1H3
InChIKeyWKVOVIFMPYUZRP-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.16
Rot. Bonds5

About ethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate

ethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate (PubChem CID 69137611) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is ethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate
PubChem CID69137611
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Nameethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate
SMILESCCOC(=O)C=C(N)CCc1ccc(F)cc1
InChIInChI=1S/C13H16FNO2/c1-2-17-13(16)9-12(15)8-5-10-3-6-11(14)7-4-10/h3-4,6-7,9H,2,5,8,15H2,1H3
InChIKeyWKVOVIFMPYUZRP-UHFFFAOYSA-N
XLogP2.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.16
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 ethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate?
The IUPAC name of ethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate (CID 69137611) is ethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate.
What is the SMILES notation for ethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate?
The canonical SMILES for ethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate is CCOC(=O)C=C(N)CCc1ccc(F)cc1.
What is the InChIKey of ethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate?
The InChIKey is WKVOVIFMPYUZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-2-17-13(16)9-12(15)8-5-10-3-6-11(14)7-4-10/h3-4,6-7,9H,2,5,8,15H2,1H3.
What are the key properties of ethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate?
ethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate has a molecular weight of 237.27 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(4-fluorophenyl)pent-2-enoate is sourced from PubChem (CID 69137611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).