methyl 4-[(4-fluorophenyl)methyl-prop-2-enylamino]butanoate

C15H20FNO2 — CID 122529874

IUPACmethyl 4-[(4-fluorophenyl)methyl-prop-2-enylamino]butanoate
SMILESC=CCN(CCCC(=O)OC)Cc1ccc(F)cc1
InChIInChI=1S/C15H20FNO2/c1-3-10-17(11-4-5-15(18)19-2)12-13-6-8-14(16)9-7-13/h3,6-9H,1,4-5,10-12H2,2H3
InChIKeyUWJFFOGMVLSWFL-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.77
Rot. Bonds8

About methyl 4-[(4-fluorophenyl)methyl-prop-2-enylamino]butanoate

methyl 4-[(4-fluorophenyl)methyl-prop-2-enylamino]butanoate (PubChem CID 122529874) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl 4-[(4-fluorophenyl)methyl-prop-2-enylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-fluorophenyl)methyl-prop-2-enylamino]butanoate
PubChem CID122529874
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Namemethyl 4-[(4-fluorophenyl)methyl-prop-2-enylamino]butanoate
SMILESC=CCN(CCCC(=O)OC)Cc1ccc(F)cc1
InChIInChI=1S/C15H20FNO2/c1-3-10-17(11-4-5-15(18)19-2)12-13-6-8-14(16)9-7-13/h3,6-9H,1,4-5,10-12H2,2H3
InChIKeyUWJFFOGMVLSWFL-UHFFFAOYSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluorophenyl)methyl-prop-2-enylamino]butanoate?
The IUPAC name of methyl 4-[(4-fluorophenyl)methyl-prop-2-enylamino]butanoate (CID 122529874) is methyl 4-[(4-fluorophenyl)methyl-prop-2-enylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-fluorophenyl)methyl-prop-2-enylamino]butanoate?
The canonical SMILES for methyl 4-[(4-fluorophenyl)methyl-prop-2-enylamino]butanoate is C=CCN(CCCC(=O)OC)Cc1ccc(F)cc1.
What is the InChIKey of methyl 4-[(4-fluorophenyl)methyl-prop-2-enylamino]butanoate?
The InChIKey is UWJFFOGMVLSWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-3-10-17(11-4-5-15(18)19-2)12-13-6-8-14(16)9-7-13/h3,6-9H,1,4-5,10-12H2,2H3.
What are the key properties of methyl 4-[(4-fluorophenyl)methyl-prop-2-enylamino]butanoate?
methyl 4-[(4-fluorophenyl)methyl-prop-2-enylamino]butanoate has a molecular weight of 265.33 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-fluorophenyl)methyl-prop-2-enylamino]butanoate is sourced from PubChem (CID 122529874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).