methyl 5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate

C9H13NO3 — CID 10997692

IUPACmethyl 5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CCN1CC(C(=O)OC)CC1=O
InChIInChI=1S/C9H13NO3/c1-3-4-10-6-7(5-8(10)11)9(12)13-2/h3,7H,1,4-6H2,2H3
InChIKeyQFIHRBSYJXBJNX-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.19
Rot. Bonds3

About methyl 5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate

methyl 5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 10997692) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID10997692
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl 5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CCN1CC(C(=O)OC)CC1=O
InChIInChI=1S/C9H13NO3/c1-3-4-10-6-7(5-8(10)11)9(12)13-2/h3,7H,1,4-6H2,2H3
InChIKeyQFIHRBSYJXBJNX-UHFFFAOYSA-N
XLogP0.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate (CID 10997692) is methyl 5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate is C=CCN1CC(C(=O)OC)CC1=O.
What is the InChIKey of methyl 5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is QFIHRBSYJXBJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-4-10-6-7(5-8(10)11)9(12)13-2/h3,7H,1,4-6H2,2H3.
What are the key properties of methyl 5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate?
methyl 5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 10997692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).