methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate

C14H16FNO5 — CID 103957945

IUPACmethyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)/C=C/c1ccc(OC)c(F)c1
InChIInChI=1S/C14H16FNO5/c1-20-12-5-3-9(7-10(12)15)4-6-13(18)16-8-11(17)14(19)21-2/h3-7,11,17H,8H2,1-2H3,(H,16,18)/b6-4+
InChIKeyADZYVANEBYKFRU-GQCTYLIASA-N
MW297.28 g/mol
LogP0.50
Rot. Bonds6

About methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate

methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate (PubChem CID 103957945) has the molecular formula C14H16FNO5 and a molecular weight of 297.28 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
PubChem CID103957945
Molecular FormulaC14H16FNO5
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Namemethyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)/C=C/c1ccc(OC)c(F)c1
InChIInChI=1S/C14H16FNO5/c1-20-12-5-3-9(7-10(12)15)4-6-13(18)16-8-11(17)14(19)21-2/h3-7,11,17H,8H2,1-2H3,(H,16,18)/b6-4+
InChIKeyADZYVANEBYKFRU-GQCTYLIASA-N
XLogP0.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055695
(E)-3-(3-fluoro-4-methoxyphenyl)-N-propylprop-2-enamide
CID 60666436
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 103597963
(E)-3-(4-fluoro-3-methoxyphenyl)-N-(2-hydroxy-3-methylbutyl)prop-2-enamide
CID 75388391
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]prop-2-enamide
CID 82723472
(E)-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 46612492
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210510
methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate
CID 5470540
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661
4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide
CID 103598424
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(2R)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041518
(E)-3-(3-fluoro-4-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 9034480

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate (CID 103957945) is methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate is COC(=O)C(O)CNC(=O)/C=C/c1ccc(OC)c(F)c1.
What is the InChIKey of methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate?
The InChIKey is ADZYVANEBYKFRU-GQCTYLIASA-N. The full InChI is InChI=1S/C14H16FNO5/c1-20-12-5-3-9(7-10(12)15)4-6-13(18)16-8-11(17)14(19)21-2/h3-7,11,17H,8H2,1-2H3,(H,16,18)/b6-4+.
What are the key properties of methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate?
methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate has a molecular weight of 297.28 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate is sourced from PubChem (CID 103957945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).