(2,5-dioxo-3-phenylmethoxypyrrolidin-3-yl) formate

C12H11NO5 — CID 87352343

IUPAC(2,5-dioxo-3-phenylmethoxypyrrolidin-3-yl) formate
SMILESO=COC1(OCc2ccccc2)CC(=O)NC1=O
InChIInChI=1S/C12H11NO5/c14-8-18-12(6-10(15)13-11(12)16)17-7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,15,16)
InChIKeyICEAQKGJQVPTPT-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.12
Rot. Bonds5

About (2,5-dioxo-3-phenylmethoxypyrrolidin-3-yl) formate

(2,5-dioxo-3-phenylmethoxypyrrolidin-3-yl) formate (PubChem CID 87352343) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is (2,5-dioxo-3-phenylmethoxypyrrolidin-3-yl) formate.

Molecular Properties

Compound Name(2,5-dioxo-3-phenylmethoxypyrrolidin-3-yl) formate
PubChem CID87352343
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name(2,5-dioxo-3-phenylmethoxypyrrolidin-3-yl) formate
SMILESO=COC1(OCc2ccccc2)CC(=O)NC1=O
InChIInChI=1S/C12H11NO5/c14-8-18-12(6-10(15)13-11(12)16)17-7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,15,16)
InChIKeyICEAQKGJQVPTPT-UHFFFAOYSA-N
XLogP0.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxo-3-phenylmethoxypyrrolidin-3-yl) formate?
The IUPAC name of (2,5-dioxo-3-phenylmethoxypyrrolidin-3-yl) formate (CID 87352343) is (2,5-dioxo-3-phenylmethoxypyrrolidin-3-yl) formate.
What is the SMILES notation for (2,5-dioxo-3-phenylmethoxypyrrolidin-3-yl) formate?
The canonical SMILES for (2,5-dioxo-3-phenylmethoxypyrrolidin-3-yl) formate is O=COC1(OCc2ccccc2)CC(=O)NC1=O.
What is the InChIKey of (2,5-dioxo-3-phenylmethoxypyrrolidin-3-yl) formate?
The InChIKey is ICEAQKGJQVPTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c14-8-18-12(6-10(15)13-11(12)16)17-7-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,13,15,16).
What are the key properties of (2,5-dioxo-3-phenylmethoxypyrrolidin-3-yl) formate?
(2,5-dioxo-3-phenylmethoxypyrrolidin-3-yl) formate has a molecular weight of 249.22 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxo-3-phenylmethoxypyrrolidin-3-yl) formate is sourced from PubChem (CID 87352343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).