[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

C19H17FN2O4 — CID 7786166

IUPAC[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)/C=C/c1cccc(F)c1)c1ccccc1
InChIInChI=1S/C19H17FN2O4/c1-21-19(25)22-18(24)17(14-7-3-2-4-8-14)26-16(23)11-10-13-6-5-9-15(20)12-13/h2-12,17H,1H3,(H2,21,22,24,25)/b11-10+/t17-/m0/s1
InChIKeyQQWPGLJQKOGEFR-DVQDXYAYSA-N
MW356.35 g/mol
LogP2.58
Rot. Bonds5

About [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 7786166) has the molecular formula C19H17FN2O4 and a molecular weight of 356.35 g/mol. Its IUPAC name is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID7786166
Molecular FormulaC19H17FN2O4
Molecular Weight356.35 g/mol
Exact Mass356.12
IUPAC Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)/C=C/c1cccc(F)c1)c1ccccc1
InChIInChI=1S/C19H17FN2O4/c1-21-19(25)22-18(24)17(14-7-3-2-4-8-14)26-16(23)11-10-13-6-5-9-15(20)12-13/h2-12,17H,1H3,(H2,21,22,24,25)/b11-10+/t17-/m0/s1
InChIKeyQQWPGLJQKOGEFR-DVQDXYAYSA-N
XLogP2.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.58
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

[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187582
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668955
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665269
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550178
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779757
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486332
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 46658393
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021314
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 3925600
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786069
(E)-3-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 9330259
[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 7786166) is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is CNC(=O)NC(=O)[C@@H](OC(=O)/C=C/c1cccc(F)c1)c1ccccc1.
What is the InChIKey of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is QQWPGLJQKOGEFR-DVQDXYAYSA-N. The full InChI is InChI=1S/C19H17FN2O4/c1-21-19(25)22-18(24)17(14-7-3-2-4-8-14)26-16(23)11-10-13-6-5-9-15(20)12-13/h2-12,17H,1H3,(H2,21,22,24,25)/b11-10+/t17-/m0/s1.
What are the key properties of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 356.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7786166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).