1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate

C21H23NO4 — CID 139386187

IUPAC1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESO=C(OCCc1ccccc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4/c23-20(25-15-13-17-8-3-1-4-9-17)19-12-7-14-22(19)21(24)26-16-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2/t19-/m0/s1
InChIKeyONIDGNMJQWVPEN-IBGZPJMESA-N
MW353.42 g/mol
LogP3.57
Rot. Bonds6

About 1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 139386187) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID139386187
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
SMILESO=C(OCCc1ccccc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4/c23-20(25-15-13-17-8-3-1-4-9-17)19-12-7-14-22(19)21(24)26-16-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2/t19-/m0/s1
InChIKeyONIDGNMJQWVPEN-IBGZPJMESA-N
XLogP3.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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

1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
2-O-benzyl 1-O-[2-(4-cyanophenyl)ethyl] pyrrolidine-1,2-dicarboxylate
CID 6733946
1-O-benzyl 2-O-[2-(3,5-dimethoxy-4-methylphenyl)ethyl] (2S)-piperidine-1,2-dicarboxylate
CID 160819971
1-O-benzyl 2-O-[2-(1H-indol-3-yl)ethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 101244056
1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 10603664
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
1-O-benzyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 853482
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate (CID 139386187) is 1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate is O=C(OCCc1ccccc1)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is ONIDGNMJQWVPEN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23NO4/c23-20(25-15-13-17-8-3-1-4-9-17)19-12-7-14-22(19)21(24)26-16-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2/t19-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 139386187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).