2-[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C18H21FN2O4 — CID 125130792

IUPAC2-[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CN1C(=O)C[C@H](Cc2ccc(F)cc2)C1=O)NC[C@@H]1CCCO1
InChIInChI=1S/C18H21FN2O4/c19-14-5-3-12(4-6-14)8-13-9-17(23)21(18(13)24)11-16(22)20-10-15-2-1-7-25-15/h3-6,13,15H,1-2,7-11H2,(H,20,22)/t13-,15-/m0/s1
InChIKeyQTWDYSKMKLQHHN-ZFWWWQNUSA-N
MW348.37 g/mol
LogP1.04
Rot. Bonds6

About 2-[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

2-[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 125130792) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is 2-[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
PubChem CID125130792
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Name2-[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CN1C(=O)C[C@H](Cc2ccc(F)cc2)C1=O)NC[C@@H]1CCCO1
InChIInChI=1S/C18H21FN2O4/c19-14-5-3-12(4-6-14)8-13-9-17(23)21(18(13)24)11-16(22)20-10-15-2-1-7-25-15/h3-6,13,15H,1-2,7-11H2,(H,20,22)/t13-,15-/m0/s1
InChIKeyQTWDYSKMKLQHHN-ZFWWWQNUSA-N
XLogP1.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 6486383
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
2-(4-fluorophenyl)-N-[2-[[(2S)-oxolan-2-yl]methylcarbamoylamino]ethyl]acetamide
CID 95158538
1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(oxolan-2-ylmethyl)pyrrolidine-3-carboxamide
CID 6463187
(3S)-1-(4-fluorophenyl)-5-oxo-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 7369086
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 46276063
2-[(4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]-N-(oxolan-2-ylmethyl)acetamide
CID 127266916
2-(N-ethyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 78826010
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 2978035
2-[2,4-dioxo-3-(oxolan-2-ylmethyl)quinazolin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 110278215
(2R,3S)-2-(4-fluorophenyl)-1-methyl-5-oxo-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 100856248
2-[3-(4-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 71841390

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 2-[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 125130792) is 2-[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is O=C(CN1C(=O)C[C@H](Cc2ccc(F)cc2)C1=O)NC[C@@H]1CCCO1.
What is the InChIKey of 2-[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
The InChIKey is QTWDYSKMKLQHHN-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H21FN2O4/c19-14-5-3-12(4-6-14)8-13-9-17(23)21(18(13)24)11-16(22)20-10-15-2-1-7-25-15/h3-6,13,15H,1-2,7-11H2,(H,20,22)/t13-,15-/m0/s1.
What are the key properties of 2-[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?
2-[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 348.37 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 125130792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).