ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate

C16H19FN2O4 — CID 7563752

IUPACethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C16H19FN2O4/c1-2-23-16(22)8-7-14(20)18-12-9-15(21)19(10-12)13-5-3-11(17)4-6-13/h3-6,12H,2,7-10H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyHTEVPXFRPOWJEK-LBPRGKRZSA-N
MW322.34 g/mol
LogP1.39
Rot. Bonds6

About ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate

ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate (PubChem CID 7563752) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate
PubChem CID7563752
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Nameethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C16H19FN2O4/c1-2-23-16(22)8-7-14(20)18-12-9-15(21)19(10-12)13-5-3-11(17)4-6-13/h3-6,12H,2,7-10H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyHTEVPXFRPOWJEK-LBPRGKRZSA-N
XLogP1.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate
CID 43971015
ethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
CID 7547862
methyl 4-oxo-4-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]butanoate
CID 110736807
[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548387
ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7548237
3-(1,3-dioxoisoindol-2-yl)-N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]propanamide
CID 16822301
N-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-phenoxyacetamide
CID 7563674
N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]pentanamide
CID 7548852
3-chloro-N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]propanamide
CID 43971031
2-(4-fluorophenyl)-N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
CID 7254979
3-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1,1-dipropylurea
CID 7547670
N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]butanamide
CID 7546570

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate (CID 7563752) is ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N[C@H]1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate?
The InChIKey is HTEVPXFRPOWJEK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19FN2O4/c1-2-23-16(22)8-7-14(20)18-12-9-15(21)19(10-12)13-5-3-11(17)4-6-13/h3-6,12H,2,7-10H2,1H3,(H,18,20)/t12-/m0/s1.
What are the key properties of ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate?
ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate has a molecular weight of 322.34 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 7563752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).