benzyl 2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate

C17H21NO5 — CID 22308839

IUPACbenzyl 2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-2-22-16(20)11-15(19)14-9-6-10-18(14)17(21)23-12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
InChIKeyKMMPYVHTFLJPGW-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.31
Rot. Bonds6

About benzyl 2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate

benzyl 2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate (PubChem CID 22308839) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is benzyl 2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
PubChem CID22308839
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namebenzyl 2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-2-22-16(20)11-15(19)14-9-6-10-18(14)17(21)23-12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3
InChIKeyKMMPYVHTFLJPGW-UHFFFAOYSA-N
XLogP2.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 benzyl 2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate (CID 22308839) is benzyl 2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate is CCOC(=O)CC(=O)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
The InChIKey is KMMPYVHTFLJPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-2-22-16(20)11-15(19)14-9-6-10-18(14)17(21)23-12-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3.
What are the key properties of benzyl 2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate?
benzyl 2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 22308839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).