1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate

C15H17NO4 — CID 21152457

IUPAC1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESC=COC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO4/c1-2-19-14(17)13-9-6-10-16(13)15(18)20-11-12-7-4-3-5-8-12/h2-5,7-8,13H,1,6,9-11H2/t13-/m0/s1
InChIKeyHXUUTRCCPJMYQK-ZDUSSCGKSA-N
MW275.30 g/mol
LogP2.47
Rot. Bonds4

About 1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 21152457) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID21152457
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESC=COC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO4/c1-2-19-14(17)13-9-6-10-16(13)15(18)20-11-12-7-4-3-5-8-12/h2-5,7-8,13H,1,6,9-11H2/t13-/m0/s1
InChIKeyHXUUTRCCPJMYQK-ZDUSSCGKSA-N
XLogP2.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 21152457) is 1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate is C=COC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is HXUUTRCCPJMYQK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17NO4/c1-2-19-14(17)13-9-6-10-16(13)15(18)20-11-12-7-4-3-5-8-12/h2-5,7-8,13H,1,6,9-11H2/t13-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-ethenyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 21152457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).