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

C13H14FNO4 — CID 9277808

IUPACmethyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)NC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C13H14FNO4/c1-19-13(18)11(8-16)15-12(17)7-6-9-4-2-3-5-10(9)14/h2-7,11,16H,8H2,1H3,(H,15,17)/b7-6+/t11-/m1/s1
InChIKeyONINSBXLRVXQLU-XUIVZRPNSA-N
MW267.26 g/mol
LogP0.49
Rot. Bonds5

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

methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate (PubChem CID 9277808) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
PubChem CID9277808
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Namemethyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@@H](CO)NC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C13H14FNO4/c1-19-13(18)11(8-16)15-12(17)7-6-9-4-2-3-5-10(9)14/h2-7,11,16H,8H2,1H3,(H,15,17)/b7-6+/t11-/m1/s1
InChIKeyONINSBXLRVXQLU-XUIVZRPNSA-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

(E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93040792
methyl (2R)-2-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9278098
methyl 2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407052
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid
CID 78910331
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630603
(2R)-2-[3-(2-fluorophenyl)prop-2-enoylamino]propanoic acid
CID 78972924
(2R)-5-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoic acid
CID 107829734
methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate
CID 175887307
tert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 80999213
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 60657043
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 43238672
(2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride
CID 67130502

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate (CID 9277808) is methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate is COC(=O)[C@@H](CO)NC(=O)/C=C/c1ccccc1F.
What is the InChIKey of methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate?
The InChIKey is ONINSBXLRVXQLU-XUIVZRPNSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-19-13(18)11(8-16)15-12(17)7-6-9-4-2-3-5-10(9)14/h2-7,11,16H,8H2,1H3,(H,15,17)/b7-6+/t11-/m1/s1.
What are the key properties of methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate?
methyl (2R)-2-[[(E)-3-(2-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 (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 9277808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).