[2-(3-methoxy-3-oxopropanoyl)-5,5-dimethyl-3-oxopyrazolidin-1-yl]methyl benzoate

C17H20N2O6 — CID 171976249

IUPAC[2-(3-methoxy-3-oxopropanoyl)-5,5-dimethyl-3-oxopyrazolidin-1-yl]methyl benzoate
SMILESCOC(=O)CC(=O)N1C(=O)CC(C)(C)N1COC(=O)c1ccccc1
InChIInChI=1S/C17H20N2O6/c1-17(2)10-14(21)19(13(20)9-15(22)24-3)18(17)11-25-16(23)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyVARZAQYSUMVMPQ-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.12
Rot. Bonds5

About [2-(3-methoxy-3-oxopropanoyl)-5,5-dimethyl-3-oxopyrazolidin-1-yl]methyl benzoate

[2-(3-methoxy-3-oxopropanoyl)-5,5-dimethyl-3-oxopyrazolidin-1-yl]methyl benzoate (PubChem CID 171976249) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is [2-(3-methoxy-3-oxopropanoyl)-5,5-dimethyl-3-oxopyrazolidin-1-yl]methyl benzoate.

Molecular Properties

Compound Name[2-(3-methoxy-3-oxopropanoyl)-5,5-dimethyl-3-oxopyrazolidin-1-yl]methyl benzoate
PubChem CID171976249
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name[2-(3-methoxy-3-oxopropanoyl)-5,5-dimethyl-3-oxopyrazolidin-1-yl]methyl benzoate
SMILESCOC(=O)CC(=O)N1C(=O)CC(C)(C)N1COC(=O)c1ccccc1
InChIInChI=1S/C17H20N2O6/c1-17(2)10-14(21)19(13(20)9-15(22)24-3)18(17)11-25-16(23)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyVARZAQYSUMVMPQ-UHFFFAOYSA-N
XLogP1.12
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 172688243
CID 172688243
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(2-methoxy-2-oxoethyl) 4-[(E)-2-phenylethenyl]benzoate
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methyl 3-(benzoyloxymethyl)bicyclo[1.1.0]butane-1-carboxylate
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azane;2-methoxyethyl benzoate
CID 174560204
(1-methylcyclopropyl)methyl benzoate
CID 10465127
(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-2-yl)methyl benzoate
CID 5225760
(2,2-dimethyl-4-oxocyclobutyl)methyl benzoate
CID 11207010
4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxycarbonylamino]butyl benzoate
CID 57269165
[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate
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methyl 3-benzamido-3-oxopropanoate
CID 11345054
CID 157228504
CID 157228504

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxy-3-oxopropanoyl)-5,5-dimethyl-3-oxopyrazolidin-1-yl]methyl benzoate?
The IUPAC name of [2-(3-methoxy-3-oxopropanoyl)-5,5-dimethyl-3-oxopyrazolidin-1-yl]methyl benzoate (CID 171976249) is [2-(3-methoxy-3-oxopropanoyl)-5,5-dimethyl-3-oxopyrazolidin-1-yl]methyl benzoate.
What is the SMILES notation for [2-(3-methoxy-3-oxopropanoyl)-5,5-dimethyl-3-oxopyrazolidin-1-yl]methyl benzoate?
The canonical SMILES for [2-(3-methoxy-3-oxopropanoyl)-5,5-dimethyl-3-oxopyrazolidin-1-yl]methyl benzoate is COC(=O)CC(=O)N1C(=O)CC(C)(C)N1COC(=O)c1ccccc1.
What is the InChIKey of [2-(3-methoxy-3-oxopropanoyl)-5,5-dimethyl-3-oxopyrazolidin-1-yl]methyl benzoate?
The InChIKey is VARZAQYSUMVMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-17(2)10-14(21)19(13(20)9-15(22)24-3)18(17)11-25-16(23)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3.
What are the key properties of [2-(3-methoxy-3-oxopropanoyl)-5,5-dimethyl-3-oxopyrazolidin-1-yl]methyl benzoate?
[2-(3-methoxy-3-oxopropanoyl)-5,5-dimethyl-3-oxopyrazolidin-1-yl]methyl benzoate has a molecular weight of 348.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxy-3-oxopropanoyl)-5,5-dimethyl-3-oxopyrazolidin-1-yl]methyl benzoate is sourced from PubChem (CID 171976249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).