ethyl 4-formyl-3,5-dioxo-5-pyrrolidin-1-ylpentanoate

C12H17NO5 — CID 91595716

IUPACethyl 4-formyl-3,5-dioxo-5-pyrrolidin-1-ylpentanoate
SMILESCCOC(=O)CC(=O)C(C=O)C(=O)N1CCCC1
InChIInChI=1S/C12H17NO5/c1-2-18-11(16)7-10(15)9(8-14)12(17)13-5-3-4-6-13/h8-9H,2-7H2,1H3
InChIKeyRLQPWOKKBDDXFW-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.05
Rot. Bonds6

About ethyl 4-formyl-3,5-dioxo-5-pyrrolidin-1-ylpentanoate

ethyl 4-formyl-3,5-dioxo-5-pyrrolidin-1-ylpentanoate (PubChem CID 91595716) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is ethyl 4-formyl-3,5-dioxo-5-pyrrolidin-1-ylpentanoate.

Molecular Properties

Compound Nameethyl 4-formyl-3,5-dioxo-5-pyrrolidin-1-ylpentanoate
PubChem CID91595716
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Nameethyl 4-formyl-3,5-dioxo-5-pyrrolidin-1-ylpentanoate
SMILESCCOC(=O)CC(=O)C(C=O)C(=O)N1CCCC1
InChIInChI=1S/C12H17NO5/c1-2-18-11(16)7-10(15)9(8-14)12(17)13-5-3-4-6-13/h8-9H,2-7H2,1H3
InChIKeyRLQPWOKKBDDXFW-UHFFFAOYSA-N
XLogP-0.05
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-3-oxo-3-pyrrolidin-1-ylpropanoate
CID 135193493
ethyl 3-piperidin-1-yl-3-sulfanylidenepropanoate
CID 12716081
ethyl 4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate
CID 60671852
ethyl azetidine-1-carboxylate
CID 14088501
ethyl 4-[[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]butanoate
CID 95358497
ethyl 3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate
CID 113249316
ethyl 2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)-propan-2-ylamino]acetate
CID 62026818
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl 2-(azepane-1-carbonyl)-3,3-dimethylbutanoate
CID 116537599
ethyl 2-(azocane-1-carbonyl)-3,3-dimethylbutanoate
CID 116537712
ethyl (E)-5-methyl-6-oxo-6-pyrrolidin-1-ylhex-2-enoate
CID 146168827

Frequently Asked Questions

What is the IUPAC name of ethyl 4-formyl-3,5-dioxo-5-pyrrolidin-1-ylpentanoate?
The IUPAC name of ethyl 4-formyl-3,5-dioxo-5-pyrrolidin-1-ylpentanoate (CID 91595716) is ethyl 4-formyl-3,5-dioxo-5-pyrrolidin-1-ylpentanoate.
What is the SMILES notation for ethyl 4-formyl-3,5-dioxo-5-pyrrolidin-1-ylpentanoate?
The canonical SMILES for ethyl 4-formyl-3,5-dioxo-5-pyrrolidin-1-ylpentanoate is CCOC(=O)CC(=O)C(C=O)C(=O)N1CCCC1.
What is the InChIKey of ethyl 4-formyl-3,5-dioxo-5-pyrrolidin-1-ylpentanoate?
The InChIKey is RLQPWOKKBDDXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-2-18-11(16)7-10(15)9(8-14)12(17)13-5-3-4-6-13/h8-9H,2-7H2,1H3.
What are the key properties of ethyl 4-formyl-3,5-dioxo-5-pyrrolidin-1-ylpentanoate?
ethyl 4-formyl-3,5-dioxo-5-pyrrolidin-1-ylpentanoate has a molecular weight of 255.27 g/mol, XLogP of -0.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-formyl-3,5-dioxo-5-pyrrolidin-1-ylpentanoate is sourced from PubChem (CID 91595716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).