ethyl 1-(4-methylphenyl)-4-oxopyrrolidine-3-carboxylate

C14H17NO3 — CID 4048932

IUPACethyl 1-(4-methylphenyl)-4-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(c2ccc(C)cc2)CC1=O
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)12-8-15(9-13(12)16)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3
InChIKeyQZJODNBVNVAISN-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.56
Rot. Bonds3

About ethyl 1-(4-methylphenyl)-4-oxopyrrolidine-3-carboxylate

ethyl 1-(4-methylphenyl)-4-oxopyrrolidine-3-carboxylate (PubChem CID 4048932) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)-4-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)-4-oxopyrrolidine-3-carboxylate
PubChem CID4048932
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl 1-(4-methylphenyl)-4-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(c2ccc(C)cc2)CC1=O
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)12-8-15(9-13(12)16)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3
InChIKeyQZJODNBVNVAISN-UHFFFAOYSA-N
XLogP1.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)-4-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)-4-oxopyrrolidine-3-carboxylate (CID 4048932) is ethyl 1-(4-methylphenyl)-4-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)-4-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)-4-oxopyrrolidine-3-carboxylate is CCOC(=O)C1CN(c2ccc(C)cc2)CC1=O.
What is the InChIKey of ethyl 1-(4-methylphenyl)-4-oxopyrrolidine-3-carboxylate?
The InChIKey is QZJODNBVNVAISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-18-14(17)12-8-15(9-13(12)16)11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)-4-oxopyrrolidine-3-carboxylate?
ethyl 1-(4-methylphenyl)-4-oxopyrrolidine-3-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)-4-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 4048932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).