methyl 3-oxo-2-(5-oxopyrrolidin-2-yl)butanoate

C9H13NO4 — CID 11830410

IUPACmethyl 3-oxo-2-(5-oxopyrrolidin-2-yl)butanoate
SMILESCOC(=O)C(C(C)=O)C1CCC(=O)N1
InChIInChI=1S/C9H13NO4/c1-5(11)8(9(13)14-2)6-3-4-7(12)10-6/h6,8H,3-4H2,1-2H3,(H,10,12)
InChIKeyQTPKDBUMQKIRSY-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.36
Rot. Bonds3

About methyl 3-oxo-2-(5-oxopyrrolidin-2-yl)butanoate

methyl 3-oxo-2-(5-oxopyrrolidin-2-yl)butanoate (PubChem CID 11830410) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl 3-oxo-2-(5-oxopyrrolidin-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-(5-oxopyrrolidin-2-yl)butanoate
PubChem CID11830410
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl 3-oxo-2-(5-oxopyrrolidin-2-yl)butanoate
SMILESCOC(=O)C(C(C)=O)C1CCC(=O)N1
InChIInChI=1S/C9H13NO4/c1-5(11)8(9(13)14-2)6-3-4-7(12)10-6/h6,8H,3-4H2,1-2H3,(H,10,12)
InChIKeyQTPKDBUMQKIRSY-UHFFFAOYSA-N
XLogP-0.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-oxopyrrolidin-2-yl)propanedioic acid
CID 130664567
[(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]ethyl] acetate
CID 146167866
5-(1-hydroxyethyl)pyrrolidin-2-one
CID 15129755
dimethyl 2-[(3R)-2,5-dioxopyrrolidin-3-yl]propanedioate
CID 125471699
2-(5-oxopyrrolidin-2-yl)butanamide
CID 90190478
5-(1-bromo-3-oxobutyl)pyrrolidin-2-one
CID 141039551
dimethyl 2-(3-oxocyclododecyl)propanedioate
CID 10591215
methyl 2-amino-2-(2-oxopiperidin-4-yl)acetate
CID 169193401
methyl 3-oxo-2-piperidin-3-ylbutanoate
CID 67652399
[(1S)-1-[(2S)-5-oxopyrrolidin-2-yl]but-3-enyl] acetate
CID 135039810
dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate
CID 101252354
ethyl 3-(4-chlorophenyl)-3-(5-oxopyrrolidin-2-yl)propanoate
CID 70410005

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-(5-oxopyrrolidin-2-yl)butanoate?
The IUPAC name of methyl 3-oxo-2-(5-oxopyrrolidin-2-yl)butanoate (CID 11830410) is methyl 3-oxo-2-(5-oxopyrrolidin-2-yl)butanoate.
What is the SMILES notation for methyl 3-oxo-2-(5-oxopyrrolidin-2-yl)butanoate?
The canonical SMILES for methyl 3-oxo-2-(5-oxopyrrolidin-2-yl)butanoate is COC(=O)C(C(C)=O)C1CCC(=O)N1.
What is the InChIKey of methyl 3-oxo-2-(5-oxopyrrolidin-2-yl)butanoate?
The InChIKey is QTPKDBUMQKIRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-5(11)8(9(13)14-2)6-3-4-7(12)10-6/h6,8H,3-4H2,1-2H3,(H,10,12).
What are the key properties of methyl 3-oxo-2-(5-oxopyrrolidin-2-yl)butanoate?
methyl 3-oxo-2-(5-oxopyrrolidin-2-yl)butanoate has a molecular weight of 199.21 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-(5-oxopyrrolidin-2-yl)butanoate is sourced from PubChem (CID 11830410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).