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

C13H14FNO4 — CID 43407052

IUPACmethyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C13H14FNO4/c1-19-13(18)11(8-16)15-12(17)6-5-9-3-2-4-10(14)7-9/h2-7,11,16H,8H2,1H3,(H,15,17)/b6-5+
InChIKeyBTQLOFWBLWVETK-AATRIKPKSA-N
MW267.26 g/mol
LogP0.49
Rot. Bonds5

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

methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate (PubChem CID 43407052) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
PubChem CID43407052
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Namemethyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)/C=C/c1cccc(F)c1
InChIInChI=1S/C13H14FNO4/c1-19-13(18)11(8-16)15-12(17)6-5-9-3-2-4-10(14)7-9/h2-7,11,16H,8H2,1H3,(H,15,17)/b6-5+
InChIKeyBTQLOFWBLWVETK-AATRIKPKSA-N
XLogP0.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate
CID 175887307
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43387222
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407087
methyl 2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407215
(2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975626
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630929
methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277808
methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9277444
methyl (2R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277862
(E)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 8782179
(E)-3-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 9330259
methyl 3-(3-fluorophenyl)-2-[[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]amino]propanoate
CID 102132663

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate (CID 43407052) is methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)/C=C/c1cccc(F)c1.
What is the InChIKey of methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate?
The InChIKey is BTQLOFWBLWVETK-AATRIKPKSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-19-13(18)11(8-16)15-12(17)6-5-9-3-2-4-10(14)7-9/h2-7,11,16H,8H2,1H3,(H,15,17)/b6-5+.
What are the key properties of methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate?
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate has a molecular weight of 267.26 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 43407052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).