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

C15H17NO5 — CID 14735129

IUPAC1-O-benzyl 2-O-ethyl 3-oxopyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1C(=O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO5/c1-2-20-14(18)13-12(17)8-9-16(13)15(19)21-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
InChIKeyTWMLDSILQXQPCW-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.53
Rot. Bonds4

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

1-O-benzyl 2-O-ethyl 3-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 14735129) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 1-O-benzyl 2-O-ethyl 3-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-ethyl 3-oxopyrrolidine-1,2-dicarboxylate
PubChem CID14735129
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name1-O-benzyl 2-O-ethyl 3-oxopyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1C(=O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H17NO5/c1-2-20-14(18)13-12(17)8-9-16(13)15(19)21-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
InChIKeyTWMLDSILQXQPCW-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
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

Benzyloxycarbonyl-L-proline
CID 101987
1-Benzyl hydrogen 5-oxopyrrolidine-1,2-dicarboxylate
CID 98960
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
N-(Carbobenzyloxy)-DL-proline
CID 232388
N-Carbobenzoxy-L-proline-1,2-dibromoethyl ester
CID 21125184
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 391517
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
N-Carbobenzyloxy-4-keto-L-proline
CID 11076282
2-((2S,3S)-2-Acetoxy-4-oxo-azetidin-3-ylcarbamoyl)-pyrrolidine-1-carboxylic acid benzyl ester
CID 44304591
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-ethyl 3-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-ethyl 3-oxopyrrolidine-1,2-dicarboxylate (CID 14735129) is 1-O-benzyl 2-O-ethyl 3-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-ethyl 3-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-ethyl 3-oxopyrrolidine-1,2-dicarboxylate is CCOC(=O)C1C(=O)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-ethyl 3-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is TWMLDSILQXQPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-2-20-14(18)13-12(17)8-9-16(13)15(19)21-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3.
What are the key properties of 1-O-benzyl 2-O-ethyl 3-oxopyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-ethyl 3-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 291.30 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-ethyl 3-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 14735129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).