ethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate

C14H17NO3 — CID 659775

IUPACethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NC(C)C1c1ccccc1
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)12-11(9(2)15-13(12)16)10-7-5-4-6-8-10/h4-9,11-12H,3H2,1-2H3,(H,15,16)
InChIKeyWVWCPWNZJHBXJB-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.47
Rot. Bonds3

About ethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate

ethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate (PubChem CID 659775) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate
PubChem CID659775
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NC(C)C1c1ccccc1
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)12-11(9(2)15-13(12)16)10-7-5-4-6-8-10/h4-9,11-12H,3H2,1-2H3,(H,15,16)
InChIKeyWVWCPWNZJHBXJB-UHFFFAOYSA-N
XLogP1.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
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 ethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate (CID 659775) is ethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate is CCOC(=O)C1C(=O)NC(C)C1c1ccccc1.
What is the InChIKey of ethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate?
The InChIKey is WVWCPWNZJHBXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-18-14(17)12-11(9(2)15-13(12)16)10-7-5-4-6-8-10/h4-9,11-12H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate?
ethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-oxo-4-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 659775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).