methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate

C21H25FN2O6 — CID 118754797

IUPACmethyl (2S)-1-[2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate
SMILESCOCCN1C(=O)CC(CC(=O)N2CCC[C@H]2C(=O)OC)(c2ccccc2F)C1=O
InChIInChI=1S/C21H25FN2O6/c1-29-11-10-24-18(26)13-21(20(24)28,14-6-3-4-7-15(14)22)12-17(25)23-9-5-8-16(23)19(27)30-2/h3-4,6-7,16H,5,8-13H2,1-2H3/t16-,21?/m0/s1
InChIKeyLAFBPYCNFCFWSJ-BJQOMGFOSA-N
MW420.44 g/mol
LogP1.02
Rot. Bonds7

About methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate (PubChem CID 118754797) has the molecular formula C21H25FN2O6 and a molecular weight of 420.44 g/mol. Its IUPAC name is methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate
PubChem CID118754797
Molecular FormulaC21H25FN2O6
Molecular Weight420.44 g/mol
Exact Mass420.17
IUPAC Namemethyl (2S)-1-[2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate
SMILESCOCCN1C(=O)CC(CC(=O)N2CCC[C@H]2C(=O)OC)(c2ccccc2F)C1=O
InChIInChI=1S/C21H25FN2O6/c1-29-11-10-24-18(26)13-21(20(24)28,14-6-3-4-7-15(14)22)12-17(25)23-9-5-8-16(23)19(27)30-2/h3-4,6-7,16H,5,8-13H2,1-2H3/t16-,21?/m0/s1
InChIKeyLAFBPYCNFCFWSJ-BJQOMGFOSA-N
XLogP1.02
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate (CID 118754797) is methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate is COCCN1C(=O)CC(CC(=O)N2CCC[C@H]2C(=O)OC)(c2ccccc2F)C1=O.
What is the InChIKey of methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is LAFBPYCNFCFWSJ-BJQOMGFOSA-N. The full InChI is InChI=1S/C21H25FN2O6/c1-29-11-10-24-18(26)13-21(20(24)28,14-6-3-4-7-15(14)22)12-17(25)23-9-5-8-16(23)19(27)30-2/h3-4,6-7,16H,5,8-13H2,1-2H3/t16-,21?/m0/s1.
What are the key properties of methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 420.44 g/mol, XLogP of 1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118754797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).