benzyl (E)-2-[(4-fluorophenyl)carbamoyl]-3-(methylamino)but-2-enoate

C19H19FN2O3 — CID 143976009

IUPACbenzyl (E)-2-[(4-fluorophenyl)carbamoyl]-3-(methylamino)but-2-enoate
SMILESCN/C(C)=C(\C(=O)Nc1ccc(F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H19FN2O3/c1-13(21-2)17(18(23)22-16-10-8-15(20)9-11-16)19(24)25-12-14-6-4-3-5-7-14/h3-11,21H,12H2,1-2H3,(H,22,23)/b17-13+
InChIKeyLBHJGZJBPKXEJA-GHRIWEEISA-N
MW342.37 g/mol
LogP3.00
Rot. Bonds6

About benzyl (E)-2-[(4-fluorophenyl)carbamoyl]-3-(methylamino)but-2-enoate

benzyl (E)-2-[(4-fluorophenyl)carbamoyl]-3-(methylamino)but-2-enoate (PubChem CID 143976009) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is benzyl (E)-2-[(4-fluorophenyl)carbamoyl]-3-(methylamino)but-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-2-[(4-fluorophenyl)carbamoyl]-3-(methylamino)but-2-enoate
PubChem CID143976009
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Namebenzyl (E)-2-[(4-fluorophenyl)carbamoyl]-3-(methylamino)but-2-enoate
SMILESCN/C(C)=C(\C(=O)Nc1ccc(F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H19FN2O3/c1-13(21-2)17(18(23)22-16-10-8-15(20)9-11-16)19(24)25-12-14-6-4-3-5-7-14/h3-11,21H,12H2,1-2H3,(H,22,23)/b17-13+
InChIKeyLBHJGZJBPKXEJA-GHRIWEEISA-N
XLogP3.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-methyl-3-(methylamino)-N-phenylbut-2-enamide
CID 70960210
benzyl N-[3-(4-fluorophenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 141026809
benzyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate
CID 20787792
benzyl (4-acetamidophenyl)sulfanylformate
CID 5325418
(E)-N-(4-fluorophenyl)-2-methyl-3-phenoxyprop-2-enamide
CID 59498087
(4-fluorophenyl)methyl 2-oxo-2-phenylacetate
CID 122376654
(E)-2-methyl-3-[(2-oxo-2-phenylmethoxyacetyl)amino]but-2-enoic acid
CID 134479356
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
benzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate
CID 166896895
benzyl acetate;carbamic acid
CID 159542161
2-oxo-2-phenylmethoxyethaneperoxoic acid
CID 88728266
(4-fluorophenyl)methyl acetate
CID 14793785

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-2-[(4-fluorophenyl)carbamoyl]-3-(methylamino)but-2-enoate?
The IUPAC name of benzyl (E)-2-[(4-fluorophenyl)carbamoyl]-3-(methylamino)but-2-enoate (CID 143976009) is benzyl (E)-2-[(4-fluorophenyl)carbamoyl]-3-(methylamino)but-2-enoate.
What is the SMILES notation for benzyl (E)-2-[(4-fluorophenyl)carbamoyl]-3-(methylamino)but-2-enoate?
The canonical SMILES for benzyl (E)-2-[(4-fluorophenyl)carbamoyl]-3-(methylamino)but-2-enoate is CN/C(C)=C(\C(=O)Nc1ccc(F)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-2-[(4-fluorophenyl)carbamoyl]-3-(methylamino)but-2-enoate?
The InChIKey is LBHJGZJBPKXEJA-GHRIWEEISA-N. The full InChI is InChI=1S/C19H19FN2O3/c1-13(21-2)17(18(23)22-16-10-8-15(20)9-11-16)19(24)25-12-14-6-4-3-5-7-14/h3-11,21H,12H2,1-2H3,(H,22,23)/b17-13+.
What are the key properties of benzyl (E)-2-[(4-fluorophenyl)carbamoyl]-3-(methylamino)but-2-enoate?
benzyl (E)-2-[(4-fluorophenyl)carbamoyl]-3-(methylamino)but-2-enoate has a molecular weight of 342.37 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-2-[(4-fluorophenyl)carbamoyl]-3-(methylamino)but-2-enoate is sourced from PubChem (CID 143976009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).