methyl 3-oxo-3-pyrrolidin-1-ylpropanoate

C8H13NO3 — CID 12647629

IUPACmethyl 3-oxo-3-pyrrolidin-1-ylpropanoate
SMILESCOC(=O)CC(=O)N1CCCC1
InChIInChI=1S/C8H13NO3/c1-12-8(11)6-7(10)9-4-2-3-5-9/h2-6H2,1H3
InChIKeyGAMWBIRNDXNLPK-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.17
Rot. Bonds2

About methyl 3-oxo-3-pyrrolidin-1-ylpropanoate

methyl 3-oxo-3-pyrrolidin-1-ylpropanoate (PubChem CID 12647629) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 3-oxo-3-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-oxo-3-pyrrolidin-1-ylpropanoate
PubChem CID12647629
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 3-oxo-3-pyrrolidin-1-ylpropanoate
SMILESCOC(=O)CC(=O)N1CCCC1
InChIInChI=1S/C8H13NO3/c1-12-8(11)6-7(10)9-4-2-3-5-9/h2-6H2,1H3
InChIKeyGAMWBIRNDXNLPK-UHFFFAOYSA-N
XLogP0.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-3-pyrrolidin-1-ylpropanoate?
The IUPAC name of methyl 3-oxo-3-pyrrolidin-1-ylpropanoate (CID 12647629) is methyl 3-oxo-3-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for methyl 3-oxo-3-pyrrolidin-1-ylpropanoate?
The canonical SMILES for methyl 3-oxo-3-pyrrolidin-1-ylpropanoate is COC(=O)CC(=O)N1CCCC1.
What is the InChIKey of methyl 3-oxo-3-pyrrolidin-1-ylpropanoate?
The InChIKey is GAMWBIRNDXNLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-12-8(11)6-7(10)9-4-2-3-5-9/h2-6H2,1H3.
What are the key properties of methyl 3-oxo-3-pyrrolidin-1-ylpropanoate?
methyl 3-oxo-3-pyrrolidin-1-ylpropanoate has a molecular weight of 171.20 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-3-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 12647629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).