(3S)-4-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione

C20H26FN3O3 — CID 165425264

IUPAC(3S)-4-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione
SMILESCc1ccc(F)cc1CN1C(=O)CN(CCCN2CCCC2=O)C(=O)[C@@H]1C
InChIInChI=1S/C20H26FN3O3/c1-14-6-7-17(21)11-16(14)12-24-15(2)20(27)23(13-19(24)26)10-4-9-22-8-3-5-18(22)25/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3/t15-/m0/s1
InChIKeyYEHZGDBGOVXTPS-HNNXBMFYSA-N
MW375.44 g/mol
LogP1.71
Rot. Bonds6

About (3S)-4-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione

(3S)-4-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione (PubChem CID 165425264) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is (3S)-4-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione
PubChem CID165425264
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name(3S)-4-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione
SMILESCc1ccc(F)cc1CN1C(=O)CN(CCCN2CCCC2=O)C(=O)[C@@H]1C
InChIInChI=1S/C20H26FN3O3/c1-14-6-7-17(21)11-16(14)12-24-15(2)20(27)23(13-19(24)26)10-4-9-22-8-3-5-18(22)25/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3/t15-/m0/s1
InChIKeyYEHZGDBGOVXTPS-HNNXBMFYSA-N
XLogP1.71
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione?
The IUPAC name of (3S)-4-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione (CID 165425264) is (3S)-4-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione is Cc1ccc(F)cc1CN1C(=O)CN(CCCN2CCCC2=O)C(=O)[C@@H]1C.
What is the InChIKey of (3S)-4-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione?
The InChIKey is YEHZGDBGOVXTPS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-14-6-7-17(21)11-16(14)12-24-15(2)20(27)23(13-19(24)26)10-4-9-22-8-3-5-18(22)25/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-4-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione?
(3S)-4-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione has a molecular weight of 375.44 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione is sourced from PubChem (CID 165425264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).