2-phenoxyethyl (2S)-5-oxopyrrolidine-2-carboxylate

C13H15NO4 — CID 72941918

IUPAC2-phenoxyethyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESO=C1CC[C@@H](C(=O)OCCOc2ccccc2)N1
InChIInChI=1S/C13H15NO4/c15-12-7-6-11(14-12)13(16)18-9-8-17-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)/t11-/m0/s1
InChIKeyIBJOBFSVAQOVRA-NSHDSACASA-N
MW249.27 g/mol
LogP0.89
Rot. Bonds5

About 2-phenoxyethyl (2S)-5-oxopyrrolidine-2-carboxylate

2-phenoxyethyl (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 72941918) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-phenoxyethyl (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID72941918
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-phenoxyethyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESO=C1CC[C@@H](C(=O)OCCOc2ccccc2)N1
InChIInChI=1S/C13H15NO4/c15-12-7-6-11(14-12)13(16)18-9-8-17-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)/t11-/m0/s1
InChIKeyIBJOBFSVAQOVRA-NSHDSACASA-N
XLogP0.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of 2-phenoxyethyl (2S)-5-oxopyrrolidine-2-carboxylate (CID 72941918) is 2-phenoxyethyl (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for 2-phenoxyethyl (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for 2-phenoxyethyl (2S)-5-oxopyrrolidine-2-carboxylate is O=C1CC[C@@H](C(=O)OCCOc2ccccc2)N1.
What is the InChIKey of 2-phenoxyethyl (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is IBJOBFSVAQOVRA-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO4/c15-12-7-6-11(14-12)13(16)18-9-8-17-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,14,15)/t11-/m0/s1.
What are the key properties of 2-phenoxyethyl (2S)-5-oxopyrrolidine-2-carboxylate?
2-phenoxyethyl (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 72941918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).