ethyl (Z)-3-amino-4-(4-fluorophenyl)but-2-enoate

C12H14FNO2 — CID 18441994

IUPACethyl (Z)-3-amino-4-(4-fluorophenyl)but-2-enoate
SMILESCCOC(=O)/C=C(\N)Cc1ccc(F)cc1
InChIInChI=1S/C12H14FNO2/c1-2-16-12(15)8-11(14)7-9-3-5-10(13)6-4-9/h3-6,8H,2,7,14H2,1H3/b11-8-
InChIKeyAUSURRWWHNKUOZ-FLIBITNWSA-N
MW223.25 g/mol
LogP1.77
Rot. Bonds4

About ethyl (Z)-3-amino-4-(4-fluorophenyl)but-2-enoate

ethyl (Z)-3-amino-4-(4-fluorophenyl)but-2-enoate (PubChem CID 18441994) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is ethyl (Z)-3-amino-4-(4-fluorophenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-amino-4-(4-fluorophenyl)but-2-enoate
PubChem CID18441994
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Nameethyl (Z)-3-amino-4-(4-fluorophenyl)but-2-enoate
SMILESCCOC(=O)/C=C(\N)Cc1ccc(F)cc1
InChIInChI=1S/C12H14FNO2/c1-2-16-12(15)8-11(14)7-9-3-5-10(13)6-4-9/h3-6,8H,2,7,14H2,1H3/b11-8-
InChIKeyAUSURRWWHNKUOZ-FLIBITNWSA-N
XLogP1.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.77
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 (Z)-3-amino-4-(4-fluorophenyl)but-2-enoate?
The IUPAC name of ethyl (Z)-3-amino-4-(4-fluorophenyl)but-2-enoate (CID 18441994) is ethyl (Z)-3-amino-4-(4-fluorophenyl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-amino-4-(4-fluorophenyl)but-2-enoate?
The canonical SMILES for ethyl (Z)-3-amino-4-(4-fluorophenyl)but-2-enoate is CCOC(=O)/C=C(\N)Cc1ccc(F)cc1.
What is the InChIKey of ethyl (Z)-3-amino-4-(4-fluorophenyl)but-2-enoate?
The InChIKey is AUSURRWWHNKUOZ-FLIBITNWSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-2-16-12(15)8-11(14)7-9-3-5-10(13)6-4-9/h3-6,8H,2,7,14H2,1H3/b11-8-.
What are the key properties of ethyl (Z)-3-amino-4-(4-fluorophenyl)but-2-enoate?
ethyl (Z)-3-amino-4-(4-fluorophenyl)but-2-enoate has a molecular weight of 223.25 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-amino-4-(4-fluorophenyl)but-2-enoate is sourced from PubChem (CID 18441994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).