ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

C13H14FNO3 — CID 94075742

IUPACethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)N(c2cccc(F)c2)C1
InChIInChI=1S/C13H14FNO3/c1-2-18-13(17)9-6-12(16)15(8-9)11-5-3-4-10(14)7-11/h3-5,7,9H,2,6,8H2,1H3/t9-/m0/s1
InChIKeyZWBIFOFQYMXSPM-VIFPVBQESA-N
MW251.26 g/mol
LogP1.74
Rot. Bonds3

About ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 94075742) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID94075742
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Nameethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)N(c2cccc(F)c2)C1
InChIInChI=1S/C13H14FNO3/c1-2-18-13(17)9-6-12(16)15(8-9)11-5-3-4-10(14)7-11/h3-5,7,9H,2,6,8H2,1H3/t9-/m0/s1
InChIKeyZWBIFOFQYMXSPM-VIFPVBQESA-N
XLogP1.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93017526
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075857
ethyl 1-[[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate
CID 7546865
ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874002
ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075693
ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50879603
[2-(3-fluorophenyl)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8676520
2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 71572693
N-tert-butyl-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46705199
1-(3-fluorophenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 110465285
ethyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
CID 7546926

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 94075742) is ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CC(=O)N(c2cccc(F)c2)C1.
What is the InChIKey of ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ZWBIFOFQYMXSPM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14FNO3/c1-2-18-13(17)9-6-12(16)15(8-9)11-5-3-4-10(14)7-11/h3-5,7,9H,2,6,8H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 251.26 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94075742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).