1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate

C15H17NO5 — CID 70453490

IUPAC1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C15H17NO5/c1-2-20-14(18)12-8-9-16(13(12)17)15(19)21-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeySVNOVPMCXPYLPC-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.73
Rot. Bonds4

About 1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate (PubChem CID 70453490) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
PubChem CID70453490
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C15H17NO5/c1-2-20-14(18)12-8-9-16(13(12)17)15(19)21-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
InChIKeySVNOVPMCXPYLPC-UHFFFAOYSA-N
XLogP1.73
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 172842635
1-O-benzyl 3-O-methyl 2-oxopiperidine-1,3-dicarboxylate
CID 54081936
benzyl (3S)-1-amino-2-oxopyrrolidine-3-carboxylate
CID 71431336
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
ethyl (3S)-3-benzyl-2-oxoazepane-1-carboxylate
CID 91438276
benzyl (4R)-4-methyl-2-oxopiperidine-1-carboxylate
CID 22872591
ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
CID 70449395
1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
CID 133055769
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl 5-amino-1-benzyl-3,4-dihydro-2H-pyridine-4-carboxylate
CID 91161439
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate (CID 70453490) is 1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate is CCOC(=O)C1CCN(C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of 1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate?
The InChIKey is SVNOVPMCXPYLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-2-20-14(18)12-8-9-16(13(12)17)15(19)21-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3.
What are the key properties of 1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate has a molecular weight of 291.30 g/mol, XLogP of 1.73, 4 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 2-oxopyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 70453490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).