benzyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopentane-1-carboxylate

C28H31NO5 — CID 22118319

IUPACbenzyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopentane-1-carboxylate
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)C2(C(=O)OCc3ccccc3)CCCC2)CO1
InChIInChI=1S/C28H31NO5/c1-20-23(22-14-8-5-9-15-22)24(30)29(19-34-20)27(2,3)25(31)28(16-10-11-17-28)26(32)33-18-21-12-6-4-7-13-21/h4-9,12-15H,10-11,16-19H2,1-3H3
InChIKeyLMLHKENNNSWSCD-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.89
Rot. Bonds7

About benzyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopentane-1-carboxylate

benzyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopentane-1-carboxylate (PubChem CID 22118319) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is benzyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopentane-1-carboxylate
PubChem CID22118319
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Namebenzyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopentane-1-carboxylate
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)C2(C(=O)OCc3ccccc3)CCCC2)CO1
InChIInChI=1S/C28H31NO5/c1-20-23(22-14-8-5-9-15-22)24(30)29(19-34-20)27(2,3)25(31)28(16-10-11-17-28)26(32)33-18-21-12-6-4-7-13-21/h4-9,12-15H,10-11,16-19H2,1-3H3
InChIKeyLMLHKENNNSWSCD-UHFFFAOYSA-N
XLogP4.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopentane-1-carboxylate 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-(6-difluoromethyl-2,3-dihydro-4-oxo-5-phenyl-4H-1,3-oxazin-3-yl)-2-methylpropanoate
CID 19354661
methyl 2-[(2-fluorophenyl)methylidene]-4-methyl-4-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-3-oxopentanoate
CID 54288846
benzyl 2-(6-bromomethyl-2,3-dihydro-4-oxo-5-phenyl-4H-1,3-oxazin-3-yl)-2-methylpropanoate
CID 19354577
benzyl 2-(6-formyl-2,3-dihydro-4-oxo-5-phenyl-4H-1,3-oxazin-3-yl)-2-methylpropanoate
CID 19354598
benzyl 2-(2,3-dihydro-6-hydroxymethyl-4-oxo-5-phenyl-4H-1,3-oxazin-3-yl)-2-methylpropanoate
CID 19354618
benzyl 2-(6-acetoxymethyl-2,3-dihydro-4-oxo-5-phenyl-4H-1,3-oxazin-3-yl)-2-methylpropanoate
CID 19354621
benzyl 2-[6-(ethoxymethyl)-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl]-2-methylpropanoate
CID 19354640
Benzyl 2-methyl-2-(6-methyl-5-phenyl-2,3-dihydro-4-oxo-4H-1,3-oxazin-3-yl)-propionate
CID 21829890
Ethyl 4-(2,3-dihydro-6-methyl-4-oxo-5-phenyl-1,3-oxazin-3-yl)-4-methyl-3-oxo-pentanoate
CID 22118254
ethyl 1-[2-(6-ethyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)-2-methylpropanoyl]cyclopent-3-ene-1-carboxylate
CID 22118262
ethyl 1-[2-(2,3-dihydro-6-methyl-4-oxo-5-phenyl-4H-1,3-oxazin-3-yl)-2-methylpropionyl]cyclopent-3-enylcarboxylate
CID 22118299
ethyl 1-[2-(2,3-dihydro-6-methyl-4-oxo-5-phenyl-4H-1,3-oxazin-3-yl)-2-methylpropionyl]cyclopentylcarboxylate
CID 22118305

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopentane-1-carboxylate?
The IUPAC name of benzyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopentane-1-carboxylate (CID 22118319) is benzyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopentane-1-carboxylate.
What is the SMILES notation for benzyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopentane-1-carboxylate?
The canonical SMILES for benzyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopentane-1-carboxylate is CC1=C(c2ccccc2)C(=O)N(C(C)(C)C(=O)C2(C(=O)OCc3ccccc3)CCCC2)CO1.
What is the InChIKey of benzyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopentane-1-carboxylate?
The InChIKey is LMLHKENNNSWSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-20-23(22-14-8-5-9-15-22)24(30)29(19-34-20)27(2,3)25(31)28(16-10-11-17-28)26(32)33-18-21-12-6-4-7-13-21/h4-9,12-15H,10-11,16-19H2,1-3H3.
What are the key properties of benzyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopentane-1-carboxylate?
benzyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopentane-1-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[2-methyl-2-(6-methyl-4-oxo-5-phenyl-2H-1,3-oxazin-3-yl)propanoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 22118319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).