benzyl 3,5-dioxo-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C20H19NO5 — CID 56658973

IUPACbenzyl 3,5-dioxo-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESO=C1CC(=O)N(C(=O)OCc2ccccc2)C1COCc1ccccc1
InChIInChI=1S/C20H19NO5/c22-18-11-19(23)21(20(24)26-13-16-9-5-2-6-10-16)17(18)14-25-12-15-7-3-1-4-8-15/h1-10,17H,11-14H2
InChIKeyDHBYXSFRGLRNOF-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.71
Rot. Bonds6

About benzyl 3,5-dioxo-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

benzyl 3,5-dioxo-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 56658973) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is benzyl 3,5-dioxo-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3,5-dioxo-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID56658973
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Namebenzyl 3,5-dioxo-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESO=C1CC(=O)N(C(=O)OCc2ccccc2)C1COCc1ccccc1
InChIInChI=1S/C20H19NO5/c22-18-11-19(23)21(20(24)26-13-16-9-5-2-6-10-16)17(18)14-25-12-15-7-3-1-4-8-15/h1-10,17H,11-14H2
InChIKeyDHBYXSFRGLRNOF-UHFFFAOYSA-N
XLogP2.71
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.71
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 3,5-dioxo-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3,5-dioxo-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 56658973) is benzyl 3,5-dioxo-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3,5-dioxo-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3,5-dioxo-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is O=C1CC(=O)N(C(=O)OCc2ccccc2)C1COCc1ccccc1.
What is the InChIKey of benzyl 3,5-dioxo-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is DHBYXSFRGLRNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c22-18-11-19(23)21(20(24)26-13-16-9-5-2-6-10-16)17(18)14-25-12-15-7-3-1-4-8-15/h1-10,17H,11-14H2.
What are the key properties of benzyl 3,5-dioxo-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
benzyl 3,5-dioxo-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,5-dioxo-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 56658973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).