benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate

C17H21NO4 — CID 57325719

IUPACbenzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C/C=C/[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-21-16(19)11-5-9-15-10-6-12-18(15)17(20)22-13-14-7-3-2-4-8-14/h2-5,7-9,15H,6,10-13H2,1H3/b9-5+/t15-/m1/s1
InChIKeyYACMMJLXUMTVRA-FUVBFXSKSA-N
MW303.36 g/mol
LogP2.91
Rot. Bonds5

About benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 57325719) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate
PubChem CID57325719
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namebenzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C/C=C/[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-21-16(19)11-5-9-15-10-6-12-18(15)17(20)22-13-14-7-3-2-4-8-14/h2-5,7-9,15H,6,10-13H2,1H3/b9-5+/t15-/m1/s1
InChIKeyYACMMJLXUMTVRA-FUVBFXSKSA-N
XLogP2.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate (CID 57325719) is benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate is COC(=O)C/C=C/[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is YACMMJLXUMTVRA-FUVBFXSKSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-16(19)11-5-9-15-10-6-12-18(15)17(20)22-13-14-7-3-2-4-8-14/h2-5,7-9,15H,6,10-13H2,1H3/b9-5+/t15-/m1/s1.
What are the key properties of benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(E)-4-methoxy-4-oxobut-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57325719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).