benzyl (Z)-2-acetamido-4-dimethylphosphorylbut-2-enoate

C15H20NO4P — CID 58106079

IUPACbenzyl (Z)-2-acetamido-4-dimethylphosphorylbut-2-enoate
SMILESCC(=O)N/C(=C\CP(C)(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20NO4P/c1-12(17)16-14(9-10-21(2,3)19)15(18)20-11-13-7-5-4-6-8-13/h4-9H,10-11H2,1-3H3,(H,16,17)/b14-9-
InChIKeyHKUJRXINYWSNSC-ZROIWOOFSA-N
MW309.30 g/mol
LogP2.37
Rot. Bonds6

About benzyl (Z)-2-acetamido-4-dimethylphosphorylbut-2-enoate

benzyl (Z)-2-acetamido-4-dimethylphosphorylbut-2-enoate (PubChem CID 58106079) has the molecular formula C15H20NO4P and a molecular weight of 309.30 g/mol. Its IUPAC name is benzyl (Z)-2-acetamido-4-dimethylphosphorylbut-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-2-acetamido-4-dimethylphosphorylbut-2-enoate
PubChem CID58106079
Molecular FormulaC15H20NO4P
Molecular Weight309.30 g/mol
Exact Mass309.11
IUPAC Namebenzyl (Z)-2-acetamido-4-dimethylphosphorylbut-2-enoate
SMILESCC(=O)N/C(=C\CP(C)(C)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C15H20NO4P/c1-12(17)16-14(9-10-21(2,3)19)15(18)20-11-13-7-5-4-6-8-13/h4-9H,10-11H2,1-3H3,(H,16,17)/b14-9-
InChIKeyHKUJRXINYWSNSC-ZROIWOOFSA-N
XLogP2.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (Z)-2-acetamido-4-dimethylphosphorylbut-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 2-methyl-4-phenylbut-2-enoate
CID 56992383
benzyl 4-chloro-2-methylbut-2-enoate
CID 85204494
dibenzyl (E)-2-methyl-4-methylidenepent-2-enedioate
CID 166766307
benzyl (Z)-3-acetamidobut-2-enoate
CID 11031773
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860
dimethyl (E)-2-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 15125985
phenylmethoxycarbonyl 2-methylbut-2-enoate
CID 174154579
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
benzyl 3-ethoxy-2-methylprop-2-enoate
CID 70625989
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
benzyl 2-methylprop-2-enoate;butane
CID 174907722

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-2-acetamido-4-dimethylphosphorylbut-2-enoate?
The IUPAC name of benzyl (Z)-2-acetamido-4-dimethylphosphorylbut-2-enoate (CID 58106079) is benzyl (Z)-2-acetamido-4-dimethylphosphorylbut-2-enoate.
What is the SMILES notation for benzyl (Z)-2-acetamido-4-dimethylphosphorylbut-2-enoate?
The canonical SMILES for benzyl (Z)-2-acetamido-4-dimethylphosphorylbut-2-enoate is CC(=O)N/C(=C\CP(C)(C)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-2-acetamido-4-dimethylphosphorylbut-2-enoate?
The InChIKey is HKUJRXINYWSNSC-ZROIWOOFSA-N. The full InChI is InChI=1S/C15H20NO4P/c1-12(17)16-14(9-10-21(2,3)19)15(18)20-11-13-7-5-4-6-8-13/h4-9H,10-11H2,1-3H3,(H,16,17)/b14-9-.
What are the key properties of benzyl (Z)-2-acetamido-4-dimethylphosphorylbut-2-enoate?
benzyl (Z)-2-acetamido-4-dimethylphosphorylbut-2-enoate has a molecular weight of 309.30 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-2-acetamido-4-dimethylphosphorylbut-2-enoate is sourced from PubChem (CID 58106079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).