benzyl (Z)-3-acetamidobut-2-enoate

C13H15NO3 — CID 11031773

IUPACbenzyl (Z)-3-acetamidobut-2-enoate
SMILESCC(=O)N/C(C)=C\C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO3/c1-10(14-11(2)15)8-13(16)17-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,14,15)/b10-8-
InChIKeyNYVAYJMGDWOMQI-NTMALXAHSA-N
MW233.27 g/mol
LogP1.77
Rot. Bonds4

About benzyl (Z)-3-acetamidobut-2-enoate

benzyl (Z)-3-acetamidobut-2-enoate (PubChem CID 11031773) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is benzyl (Z)-3-acetamidobut-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-3-acetamidobut-2-enoate
PubChem CID11031773
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namebenzyl (Z)-3-acetamidobut-2-enoate
SMILESCC(=O)N/C(C)=C\C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO3/c1-10(14-11(2)15)8-13(16)17-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,14,15)/b10-8-
InChIKeyNYVAYJMGDWOMQI-NTMALXAHSA-N
XLogP1.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl (Z)-3-acetamidobut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (E)-3-chlorobut-2-enoate
CID 122382753
benzyl 3-methylpent-2-enoate
CID 123956810
benzyl (Z)-3-(dimethylamino)but-2-enoate
CID 139616986
benzyl (Z)-3-methylhex-2-enoate
CID 70913507
benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate
CID 70610366
benzyl (E)-3,4-diiodobut-2-enoate
CID 122382750
dibenzyl (Z)-2-aminobut-2-enedioate
CID 138567184
benzyl 3-[(2,5-dioxopyrrolidin-3-yl)amino]but-2-enoate
CID 67343111
benzyl acetate
CID 8785
(Z)-3-phenylmethoxybut-2-enoic acid
CID 101194164
benzyl (E)-but-2-enoate
CID 5356259
benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
CID 11120055

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-3-acetamidobut-2-enoate?
The IUPAC name of benzyl (Z)-3-acetamidobut-2-enoate (CID 11031773) is benzyl (Z)-3-acetamidobut-2-enoate.
What is the SMILES notation for benzyl (Z)-3-acetamidobut-2-enoate?
The canonical SMILES for benzyl (Z)-3-acetamidobut-2-enoate is CC(=O)N/C(C)=C\C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-3-acetamidobut-2-enoate?
The InChIKey is NYVAYJMGDWOMQI-NTMALXAHSA-N. The full InChI is InChI=1S/C13H15NO3/c1-10(14-11(2)15)8-13(16)17-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,14,15)/b10-8-.
What are the key properties of benzyl (Z)-3-acetamidobut-2-enoate?
benzyl (Z)-3-acetamidobut-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-3-acetamidobut-2-enoate is sourced from PubChem (CID 11031773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).