ethyl 3-methyl-2,5-dioxo-1-quinolin-8-ylpyrrolidine-3-carboxylate

C17H16N2O4 — CID 177471815

IUPACethyl 3-methyl-2,5-dioxo-1-quinolin-8-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CC(=O)N(c2cccc3cccnc23)C1=O
InChIInChI=1S/C17H16N2O4/c1-3-23-16(22)17(2)10-13(20)19(15(17)21)12-8-4-6-11-7-5-9-18-14(11)12/h4-9H,3,10H2,1-2H3
InChIKeyWUHRTMQWKWIAIT-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.07
Rot. Bonds3

About ethyl 3-methyl-2,5-dioxo-1-quinolin-8-ylpyrrolidine-3-carboxylate

ethyl 3-methyl-2,5-dioxo-1-quinolin-8-ylpyrrolidine-3-carboxylate (PubChem CID 177471815) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl 3-methyl-2,5-dioxo-1-quinolin-8-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2,5-dioxo-1-quinolin-8-ylpyrrolidine-3-carboxylate
PubChem CID177471815
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Nameethyl 3-methyl-2,5-dioxo-1-quinolin-8-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CC(=O)N(c2cccc3cccnc23)C1=O
InChIInChI=1S/C17H16N2O4/c1-3-23-16(22)17(2)10-13(20)19(15(17)21)12-8-4-6-11-7-5-9-18-14(11)12/h4-9H,3,10H2,1-2H3
InChIKeyWUHRTMQWKWIAIT-UHFFFAOYSA-N
XLogP2.07
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2,5-dioxo-1-quinolin-8-ylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-methyl-2,5-dioxo-1-quinolin-8-ylpyrrolidine-3-carboxylate (CID 177471815) is ethyl 3-methyl-2,5-dioxo-1-quinolin-8-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2,5-dioxo-1-quinolin-8-ylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-methyl-2,5-dioxo-1-quinolin-8-ylpyrrolidine-3-carboxylate is CCOC(=O)C1(C)CC(=O)N(c2cccc3cccnc23)C1=O.
What is the InChIKey of ethyl 3-methyl-2,5-dioxo-1-quinolin-8-ylpyrrolidine-3-carboxylate?
The InChIKey is WUHRTMQWKWIAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-3-23-16(22)17(2)10-13(20)19(15(17)21)12-8-4-6-11-7-5-9-18-14(11)12/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 3-methyl-2,5-dioxo-1-quinolin-8-ylpyrrolidine-3-carboxylate?
ethyl 3-methyl-2,5-dioxo-1-quinolin-8-ylpyrrolidine-3-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2,5-dioxo-1-quinolin-8-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 177471815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).