diethyl 3-oxo-4-[(3E)-2-oxo-3-phenylmethoxyiminopropyl]cyclopentane-1,1-dicarboxylate

C21H25NO7 — CID 177443094

IUPACdiethyl 3-oxo-4-[(3E)-2-oxo-3-phenylmethoxyiminopropyl]cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=O)C(CC(=O)/C=N/OCc2ccccc2)C1
InChIInChI=1S/C21H25NO7/c1-3-27-19(25)21(20(26)28-4-2)11-16(18(24)12-21)10-17(23)13-22-29-14-15-8-6-5-7-9-15/h5-9,13,16H,3-4,10-12,14H2,1-2H3/b22-13+
InChIKeyUHVXTORSRBSMQV-LPYMAVHISA-N
MW403.43 g/mol
LogP2.24
Rot. Bonds10

About diethyl 3-oxo-4-[(3E)-2-oxo-3-phenylmethoxyiminopropyl]cyclopentane-1,1-dicarboxylate

diethyl 3-oxo-4-[(3E)-2-oxo-3-phenylmethoxyiminopropyl]cyclopentane-1,1-dicarboxylate (PubChem CID 177443094) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is diethyl 3-oxo-4-[(3E)-2-oxo-3-phenylmethoxyiminopropyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-oxo-4-[(3E)-2-oxo-3-phenylmethoxyiminopropyl]cyclopentane-1,1-dicarboxylate
PubChem CID177443094
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Namediethyl 3-oxo-4-[(3E)-2-oxo-3-phenylmethoxyiminopropyl]cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=O)C(CC(=O)/C=N/OCc2ccccc2)C1
InChIInChI=1S/C21H25NO7/c1-3-27-19(25)21(20(26)28-4-2)11-16(18(24)12-21)10-17(23)13-22-29-14-15-8-6-5-7-9-15/h5-9,13,16H,3-4,10-12,14H2,1-2H3/b22-13+
InChIKeyUHVXTORSRBSMQV-LPYMAVHISA-N
XLogP2.24
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze diethyl 3-oxo-4-[(3E)-2-oxo-3-phenylmethoxyiminopropyl]cyclopentane-1,1-dicarboxylate 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

ethyl 4-(2-methoxy-2-oxoethyl)-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 11560893
(1E)-1-phenylmethoxyiminodecan-2-one
CID 15882423
diethyl 3-phenylmethoxycyclopentane-1,1-dicarboxylate
CID 18970180
ethyl (4E)-2-ethyl-3-hydroxy-4-phenylmethoxyiminobutanoate
CID 177474730
(2E)-2-phenylmethoxyiminoacetyl chloride
CID 135240017
(3Z)-1-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxyiminopropan-2-one
CID 101007735
diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037
diethyl (3Z)-3-[1-[benzyl(dimethyl)silyl]ethylidene]-4-methylcyclopentane-1,1-dicarboxylate
CID 102074245
(2E)-1-cyclohexyl-2-phenylmethoxyiminoethanone
CID 15882424
diethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1,1-dicarboxylate
CID 10946695
3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate
CID 22078511
diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 100987141

Frequently Asked Questions

What is the IUPAC name of diethyl 3-oxo-4-[(3E)-2-oxo-3-phenylmethoxyiminopropyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-oxo-4-[(3E)-2-oxo-3-phenylmethoxyiminopropyl]cyclopentane-1,1-dicarboxylate (CID 177443094) is diethyl 3-oxo-4-[(3E)-2-oxo-3-phenylmethoxyiminopropyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-oxo-4-[(3E)-2-oxo-3-phenylmethoxyiminopropyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-oxo-4-[(3E)-2-oxo-3-phenylmethoxyiminopropyl]cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(=O)C(CC(=O)/C=N/OCc2ccccc2)C1.
What is the InChIKey of diethyl 3-oxo-4-[(3E)-2-oxo-3-phenylmethoxyiminopropyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is UHVXTORSRBSMQV-LPYMAVHISA-N. The full InChI is InChI=1S/C21H25NO7/c1-3-27-19(25)21(20(26)28-4-2)11-16(18(24)12-21)10-17(23)13-22-29-14-15-8-6-5-7-9-15/h5-9,13,16H,3-4,10-12,14H2,1-2H3/b22-13+.
What are the key properties of diethyl 3-oxo-4-[(3E)-2-oxo-3-phenylmethoxyiminopropyl]cyclopentane-1,1-dicarboxylate?
diethyl 3-oxo-4-[(3E)-2-oxo-3-phenylmethoxyiminopropyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 403.43 g/mol, XLogP of 2.24, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-oxo-4-[(3E)-2-oxo-3-phenylmethoxyiminopropyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 177443094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).