1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate

C18H21NO5 — CID 11024043

IUPAC1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate
SMILESC=CCC1C(=O)C(C(=O)OCC)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO5/c1-3-8-15-16(20)14(17(21)23-4-2)11-19(15)18(22)24-12-13-9-6-5-7-10-13/h3,5-7,9-10,14-15H,1,4,8,11-12H2,2H3
InChIKeyCIXOQTGALGYSLA-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.33
Rot. Bonds6

About 1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate (PubChem CID 11024043) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate
PubChem CID11024043
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate
SMILESC=CCC1C(=O)C(C(=O)OCC)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H21NO5/c1-3-8-15-16(20)14(17(21)23-4-2)11-19(15)18(22)24-12-13-9-6-5-7-10-13/h3,5-7,9-10,14-15H,1,4,8,11-12H2,2H3
InChIKeyCIXOQTGALGYSLA-UHFFFAOYSA-N
XLogP2.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 102370680
benzyl (2S)-4-benzoyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate
CID 175730972
ethyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101479040
ethyl (1S,4S)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 24763930
1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
CID 70453490
1-O-benzyl 2-O-ethyl (2S,5S)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193062
1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193064
1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate
CID 141178625
1-O-benzyl 2-O-ethyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 18391505
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
CID 102144017

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate (CID 11024043) is 1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate is C=CCC1C(=O)C(C(=O)OCC)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate?
The InChIKey is CIXOQTGALGYSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-8-15-16(20)14(17(21)23-4-2)11-19(15)18(22)24-12-13-9-6-5-7-10-13/h3,5-7,9-10,14-15H,1,4,8,11-12H2,2H3.
What are the key properties of 1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-ethyl 4-oxo-5-prop-2-enylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 11024043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).