ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate

C18H23FN2O3 — CID 50879603

IUPACethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)N(c2ccc(N3CCCCC3)c(F)c2)C1
InChIInChI=1S/C18H23FN2O3/c1-2-24-18(23)13-10-17(22)21(12-13)14-6-7-16(15(19)11-14)20-8-4-3-5-9-20/h6-7,11,13H,2-5,8-10,12H2,1H3
InChIKeyLVSASXUGAIXAJE-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.73
Rot. Bonds4

About ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate

ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 50879603) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID50879603
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Nameethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(=O)N(c2ccc(N3CCCCC3)c(F)c2)C1
InChIInChI=1S/C18H23FN2O3/c1-2-24-18(23)13-10-17(22)21(12-13)14-6-7-16(15(19)11-14)20-8-4-3-5-9-20/h6-7,11,13H,2-5,8-10,12H2,1H3
InChIKeyLVSASXUGAIXAJE-UHFFFAOYSA-N
XLogP2.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075857
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874002
ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075742
ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077638
ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075693
ethyl 1-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879670
ethyl (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075680
ethyl (3S)-1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93017526
(3R)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378747
1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715424
ethyl 1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874023

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 50879603) is ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate is CCOC(=O)C1CC(=O)N(c2ccc(N3CCCCC3)c(F)c2)C1.
What is the InChIKey of ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LVSASXUGAIXAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3/c1-2-24-18(23)13-10-17(22)21(12-13)14-6-7-16(15(19)11-14)20-8-4-3-5-9-20/h6-7,11,13H,2-5,8-10,12H2,1H3.
What are the key properties of ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate?
ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 334.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 50879603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).