methyl 2-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-1-carboxylate

C16H19NO4 — CID 86230438

IUPACmethyl 2-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1C(C(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C16H19NO4/c1-11(18)14(15(19)12-7-4-3-5-8-12)13-9-6-10-17(13)16(20)21-2/h3-5,7-8,13-14H,6,9-10H2,1-2H3
InChIKeyZHXUGLVQBSJIRG-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.31
Rot. Bonds4

About methyl 2-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-1-carboxylate

methyl 2-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 86230438) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 2-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-1-carboxylate
PubChem CID86230438
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 2-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCCC1C(C(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C16H19NO4/c1-11(18)14(15(19)12-7-4-3-5-8-12)13-9-6-10-17(13)16(20)21-2/h3-5,7-8,13-14H,6,9-10H2,1-2H3
InChIKeyZHXUGLVQBSJIRG-UHFFFAOYSA-N
XLogP2.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-1-carboxylate (CID 86230438) is methyl 2-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-1-carboxylate is COC(=O)N1CCCC1C(C(C)=O)C(=O)c1ccccc1.
What is the InChIKey of methyl 2-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is ZHXUGLVQBSJIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11(18)14(15(19)12-7-4-3-5-8-12)13-9-6-10-17(13)16(20)21-2/h3-5,7-8,13-14H,6,9-10H2,1-2H3.
What are the key properties of methyl 2-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-1-carboxylate?
methyl 2-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 86230438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).