methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate

C15H18FNO3 — CID 61010599

IUPACmethyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)/C=C/c1ccccc1F
InChIInChI=1S/C15H18FNO3/c1-3-17(11-10-15(19)20-2)14(18)9-8-12-6-4-5-7-13(12)16/h4-9H,3,10-11H2,1-2H3/b9-8+
InChIKeySZMYZDATELJSDH-CMDGGOBGSA-N
MW279.31 g/mol
LogP2.25
Rot. Bonds6

About methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate

methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate (PubChem CID 61010599) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate
PubChem CID61010599
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Namemethyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)/C=C/c1ccccc1F
InChIInChI=1S/C15H18FNO3/c1-3-17(11-10-15(19)20-2)14(18)9-8-12-6-4-5-7-13(12)16/h4-9H,3,10-11H2,1-2H3/b9-8+
InChIKeySZMYZDATELJSDH-CMDGGOBGSA-N
XLogP2.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoate
CID 61011044
3-(2-fluorophenyl)-N,N-dimethylprop-2-enamide
CID 76872152
methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate
CID 61009217
methyl 3-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]-(pyridin-4-ylmethyl)amino]propanoate
CID 75534426
methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate
CID 76912417
3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008614
methyl 3-[ethyl-(3-fluorobenzoyl)amino]propanoate
CID 54898552
methyl 3-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate
CID 76912312
methyl 2-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]phenoxy]acetate
CID 60601226
N-ethyl-3-(2-fluorophenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]prop-2-enamide
CID 136679817
2-[3-(2-fluorophenyl)prop-2-enoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78989745
methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate
CID 51891975

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate (CID 61010599) is methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate is CCN(CCC(=O)OC)C(=O)/C=C/c1ccccc1F.
What is the InChIKey of methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is SZMYZDATELJSDH-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-3-17(11-10-15(19)20-2)14(18)9-8-12-6-4-5-7-13(12)16/h4-9H,3,10-11H2,1-2H3/b9-8+.
What are the key properties of methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate?
methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 279.31 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 61010599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).