[1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate

C14H16N2O4 — CID 24652408

IUPAC[1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(C)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H16N2O4/c1-3-4-12(17)20-9(2)14(19)16-11-7-5-10(6-8-11)13(15)18/h3-9H,1-2H3,(H2,15,18)(H,16,19)/b4-3+
InChIKeyDSJCIQSSTDCBFB-ONEGZZNKSA-N
MW276.29 g/mol
LogP1.23
Rot. Bonds5

About [1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate

[1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate (PubChem CID 24652408) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is [1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate
PubChem CID24652408
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name[1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(C)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H16N2O4/c1-3-4-12(17)20-9(2)14(19)16-11-7-5-10(6-8-11)13(15)18/h3-9H,1-2H3,(H2,15,18)(H,16,19)/b4-3+
InChIKeyDSJCIQSSTDCBFB-ONEGZZNKSA-N
XLogP1.23
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.23
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

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782484
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate
CID 3277277
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970520
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 8603883
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860598
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792764
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949531
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780683
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253574
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792159
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7210477
[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate
CID 7698869

Frequently Asked Questions

What is the IUPAC name of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate?
The IUPAC name of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate (CID 24652408) is [1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate.
What is the SMILES notation for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate?
The canonical SMILES for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate is C/C=C/C(=O)OC(C)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate?
The InChIKey is DSJCIQSSTDCBFB-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-4-12(17)20-9(2)14(19)16-11-7-5-10(6-8-11)13(15)18/h3-9H,1-2H3,(H2,15,18)(H,16,19)/b4-3+.
What are the key properties of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate?
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate has a molecular weight of 276.29 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate is sourced from PubChem (CID 24652408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).