2-O-benzyl 1-O-methyl 2-benzylpyrrolidine-1,2-dicarboxylate

C21H23NO4 — CID 46884738

IUPAC2-O-benzyl 1-O-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-25-20(24)22-14-8-13-21(22,15-17-9-4-2-5-10-17)19(23)26-16-18-11-6-3-7-12-18/h2-7,9-12H,8,13-16H2,1H3
InChIKeyBXUJIJYEAROQNO-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.57
Rot. Bonds5

About 2-O-benzyl 1-O-methyl 2-benzylpyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-methyl 2-benzylpyrrolidine-1,2-dicarboxylate (PubChem CID 46884738) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-O-benzyl 1-O-methyl 2-benzylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
PubChem CID46884738
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-O-benzyl 1-O-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-25-20(24)22-14-8-13-21(22,15-17-9-4-2-5-10-17)19(23)26-16-18-11-6-3-7-12-18/h2-7,9-12H,8,13-16H2,1H3
InChIKeyBXUJIJYEAROQNO-UHFFFAOYSA-N
XLogP3.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(Phenylmethoxy)carbonyl]-L-phenylalanyl-L-proline methyl ester
CID 11090880
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
Carbobenzyloxyglycylglycyl-L-proline benzyl ester
CID 297813
O1-benzyl O2-tert-butyl 2-benzylazetidine-1,2-dicarboxylate
CID 3009564
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate
CID 70692143
N-Carbobenzoxy-L-proline-1,2-dibromoethyl ester
CID 21125184
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
Benzyl (2R,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10566995
2-Fluorobenzyl (2-oxo-4-phenyl-1-pyrrolidinyl)acetate
CID 2943317

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-methyl 2-benzylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-methyl 2-benzylpyrrolidine-1,2-dicarboxylate (CID 46884738) is 2-O-benzyl 1-O-methyl 2-benzylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-methyl 2-benzylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-methyl 2-benzylpyrrolidine-1,2-dicarboxylate is COC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-methyl 2-benzylpyrrolidine-1,2-dicarboxylate?
The InChIKey is BXUJIJYEAROQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-25-20(24)22-14-8-13-21(22,15-17-9-4-2-5-10-17)19(23)26-16-18-11-6-3-7-12-18/h2-7,9-12H,8,13-16H2,1H3.
What are the key properties of 2-O-benzyl 1-O-methyl 2-benzylpyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-methyl 2-benzylpyrrolidine-1,2-dicarboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-methyl 2-benzylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 46884738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).