ethyl 6-benzyl-5-methyl-4,7-dioxo-5-azaspiro[2.4]heptane-6-carboxylate

C17H19NO4 — CID 12033420

IUPACethyl 6-benzyl-5-methyl-4,7-dioxo-5-azaspiro[2.4]heptane-6-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)C(=O)C2(CC2)C(=O)N1C
InChIInChI=1S/C17H19NO4/c1-3-22-15(21)17(11-12-7-5-4-6-8-12)13(19)16(9-10-16)14(20)18(17)2/h4-8H,3,9-11H2,1-2H3
InChIKeyQALSKHYPJOIZCA-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.35
Rot. Bonds4

About ethyl 6-benzyl-5-methyl-4,7-dioxo-5-azaspiro[2.4]heptane-6-carboxylate

ethyl 6-benzyl-5-methyl-4,7-dioxo-5-azaspiro[2.4]heptane-6-carboxylate (PubChem CID 12033420) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl 6-benzyl-5-methyl-4,7-dioxo-5-azaspiro[2.4]heptane-6-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-5-methyl-4,7-dioxo-5-azaspiro[2.4]heptane-6-carboxylate
PubChem CID12033420
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nameethyl 6-benzyl-5-methyl-4,7-dioxo-5-azaspiro[2.4]heptane-6-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2)C(=O)C2(CC2)C(=O)N1C
InChIInChI=1S/C17H19NO4/c1-3-22-15(21)17(11-12-7-5-4-6-8-12)13(19)16(9-10-16)14(20)18(17)2/h4-8H,3,9-11H2,1-2H3
InChIKeyQALSKHYPJOIZCA-UHFFFAOYSA-N
XLogP1.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 9906857
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 23555949
4-Phenyl-5,5-dicarbethoxy-2-pyrrolidinone
CID 98627
Methyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884790
Cyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884833
methyl (3S,6S,7aR)-6-benzyl-3-tert-butyl-5-oxo-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 10892903
trans-diethyl (2S,3R)-2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate
CID 134846219
diethyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate
CID 135062877
1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate
CID 11484403
Diethyl 3-(4-fluorophenyl)-5-oxo-1-propan-2-ylpyrrolidine-2,2-dicarboxylate
CID 19822494
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CID 19822515

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-5-methyl-4,7-dioxo-5-azaspiro[2.4]heptane-6-carboxylate?
The IUPAC name of ethyl 6-benzyl-5-methyl-4,7-dioxo-5-azaspiro[2.4]heptane-6-carboxylate (CID 12033420) is ethyl 6-benzyl-5-methyl-4,7-dioxo-5-azaspiro[2.4]heptane-6-carboxylate.
What is the SMILES notation for ethyl 6-benzyl-5-methyl-4,7-dioxo-5-azaspiro[2.4]heptane-6-carboxylate?
The canonical SMILES for ethyl 6-benzyl-5-methyl-4,7-dioxo-5-azaspiro[2.4]heptane-6-carboxylate is CCOC(=O)C1(Cc2ccccc2)C(=O)C2(CC2)C(=O)N1C.
What is the InChIKey of ethyl 6-benzyl-5-methyl-4,7-dioxo-5-azaspiro[2.4]heptane-6-carboxylate?
The InChIKey is QALSKHYPJOIZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-3-22-15(21)17(11-12-7-5-4-6-8-12)13(19)16(9-10-16)14(20)18(17)2/h4-8H,3,9-11H2,1-2H3.
What are the key properties of ethyl 6-benzyl-5-methyl-4,7-dioxo-5-azaspiro[2.4]heptane-6-carboxylate?
ethyl 6-benzyl-5-methyl-4,7-dioxo-5-azaspiro[2.4]heptane-6-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzyl-5-methyl-4,7-dioxo-5-azaspiro[2.4]heptane-6-carboxylate is sourced from PubChem (CID 12033420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).