methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate

C20H21NO3 — CID 15432229

IUPACmethyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H21NO3/c1-24-20(23)18-13-17(12-15-8-4-2-5-9-15)19(22)21(18)14-16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3/t17-,18+/m1/s1
InChIKeyAFUCVXBHCUHYBV-MSOLQXFVSA-N
MW323.39 g/mol
LogP2.82
Rot. Bonds5

About methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate

methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 15432229) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate
PubChem CID15432229
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namemethyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H21NO3/c1-24-20(23)18-13-17(12-15-8-4-2-5-9-15)19(22)21(18)14-16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3/t17-,18+/m1/s1
InChIKeyAFUCVXBHCUHYBV-MSOLQXFVSA-N
XLogP2.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 11312347
methyl (2S,4R)-1-benzyl-4-prop-2-enyl-5-sulfanylidenepyrrolidine-2-carboxylate
CID 11140801
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
(2S,4R)-4-[(4-bromophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 11003933
3-benzyl-5-ethyl-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 154994700
dimethyl (2S,4R)-4-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11782796
methyl 1-benzyl-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 44597556
dimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11046876
dimethyl (2S,4R)-4-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11023670
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
methyl (3S,4aS,8aR)-2-benzyl-1-oxo-6-trimethylsilyloxy-3,4,4a,7,8,8a-hexahydroisoquinoline-3-carboxylate
CID 67712298

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate (CID 15432229) is methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](Cc2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is AFUCVXBHCUHYBV-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H21NO3/c1-24-20(23)18-13-17(12-15-8-4-2-5-9-15)19(22)21(18)14-16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3/t17-,18+/m1/s1.
What are the key properties of methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate?
methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 15432229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).