benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate

C24H19NO6 — CID 44557732

IUPACbenzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate
SMILESO=C(NC(C(=O)OCc1ccccc1)C(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H19NO6/c26-22(17-9-5-2-6-10-17)21(24(28)29-14-16-7-3-1-4-8-16)25-23(27)18-11-12-19-20(13-18)31-15-30-19/h1-13,21H,14-15H2,(H,25,27)
InChIKeyFJNFOBFAGOJDJY-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.14
Rot. Bonds7

About benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate

benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate (PubChem CID 44557732) has the molecular formula C24H19NO6 and a molecular weight of 417.42 g/mol. Its IUPAC name is benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate
PubChem CID44557732
Molecular FormulaC24H19NO6
Molecular Weight417.42 g/mol
Exact Mass417.12
IUPAC Namebenzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate
SMILESO=C(NC(C(=O)OCc1ccccc1)C(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H19NO6/c26-22(17-9-5-2-6-10-17)21(24(28)29-14-16-7-3-1-4-8-16)25-23(27)18-11-12-19-20(13-18)31-15-30-19/h1-13,21H,14-15H2,(H,25,27)
InChIKeyFJNFOBFAGOJDJY-UHFFFAOYSA-N
XLogP3.14
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate 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-[(4-methoxybenzoyl)amino]-3-oxo-3-phenylpropanoate
CID 44557729
benzyl 3-oxo-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 44557730
methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
CID 41099386
N-(4-phenylmethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 777218
N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutan-2-yl]benzamide
CID 46689775
N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 4789720
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
benzyl 3-oxo-3-phenyl-2-[[2-(trifluoromethoxy)benzoyl]amino]propanoate
CID 44557665
N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592939
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
(2S)-4-amino-2-(1,3-benzodioxole-5-carbonylamino)-4-oxobutanoic acid
CID 30050555
benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate
CID 134392561

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate?
The IUPAC name of benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate (CID 44557732) is benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate.
What is the SMILES notation for benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate?
The canonical SMILES for benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate is O=C(NC(C(=O)OCc1ccccc1)C(=O)c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate?
The InChIKey is FJNFOBFAGOJDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO6/c26-22(17-9-5-2-6-10-17)21(24(28)29-14-16-7-3-1-4-8-16)25-23(27)18-11-12-19-20(13-18)31-15-30-19/h1-13,21H,14-15H2,(H,25,27).
What are the key properties of benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate?
benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate has a molecular weight of 417.42 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 44557732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).