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[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate

C21H21NO5 — CID 7281674

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H21NO5/c1-26-18-9-7-16(8-10-18)19(23)14-27-21(25)17-11-20(24)22(13-17)12-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3/t17-/m0/s1
InChIKeyMJUHEKJAOULGPC-KRWDZBQOSA-N
MW367.40 g/mol
LogP2.47
Rot. Bonds7

About [2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate

[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 7281674) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID7281674
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H21NO5/c1-26-18-9-7-16(8-10-18)19(23)14-27-21(25)17-11-20(24)22(13-17)12-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3/t17-/m0/s1
InChIKeyMJUHEKJAOULGPC-KRWDZBQOSA-N
XLogP2.47
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 7281674) is [2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate is COc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MJUHEKJAOULGPC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21NO5/c1-26-18-9-7-16(8-10-18)19(23)14-27-21(25)17-11-20(24)22(13-17)12-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3/t17-/m0/s1.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7281674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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