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

C19H21FN2O5 — CID 126462976

IUPACmethyl (2S)-1-[2-[3-(2-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)CC1(c2ccccc2F)CC(=O)N(C)C1=O
InChIInChI=1S/C19H21FN2O5/c1-21-15(23)10-19(18(21)26,12-6-3-4-7-13(12)20)11-16(24)22-9-5-8-14(22)17(25)27-2/h3-4,6-7,14H,5,8-11H2,1-2H3/t14-,19?/m0/s1
InChIKeyHMMJLKKCNILEIS-KTQQKIMGSA-N
MW376.38 g/mol
LogP1.01
Rot. Bonds4

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

methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate (PubChem CID 126462976) has the molecular formula C19H21FN2O5 and a molecular weight of 376.38 g/mol. Its IUPAC name is methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[3-(2-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate
PubChem CID126462976
Molecular FormulaC19H21FN2O5
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Namemethyl (2S)-1-[2-[3-(2-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)CC1(c2ccccc2F)CC(=O)N(C)C1=O
InChIInChI=1S/C19H21FN2O5/c1-21-15(23)10-19(18(21)26,12-6-3-4-7-13(12)20)11-16(24)22-9-5-8-14(22)17(25)27-2/h3-4,6-7,14H,5,8-11H2,1-2H3/t14-,19?/m0/s1
InChIKeyHMMJLKKCNILEIS-KTQQKIMGSA-N
XLogP1.01
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate (CID 126462976) is methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)CC1(c2ccccc2F)CC(=O)N(C)C1=O.
What is the InChIKey of methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is HMMJLKKCNILEIS-KTQQKIMGSA-N. The full InChI is InChI=1S/C19H21FN2O5/c1-21-15(23)10-19(18(21)26,12-6-3-4-7-13(12)20)11-16(24)22-9-5-8-14(22)17(25)27-2/h3-4,6-7,14H,5,8-11H2,1-2H3/t14-,19?/m0/s1.
What are the key properties of methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 376.38 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[3-(2-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 126462976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).