ethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate

C21H24FNO5 — CID 139260129

IUPACethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccccc1)[C@H]1CC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C21H24FNO5/c1-2-28-20(27)21(22,18(25)14-9-5-3-6-10-14)16-13-17(24)23(19(16)26)15-11-7-4-8-12-15/h3,5-6,9-10,15-16H,2,4,7-8,11-13H2,1H3/t16-,21-/m0/s1
InChIKeyULBFCHGRRCPROO-KKSFZXQISA-N
MW389.42 g/mol
LogP2.85
Rot. Bonds6

About ethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate

ethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate (PubChem CID 139260129) has the molecular formula C21H24FNO5 and a molecular weight of 389.42 g/mol. Its IUPAC name is ethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
PubChem CID139260129
Molecular FormulaC21H24FNO5
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Nameethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)[C@@](F)(C(=O)c1ccccc1)[C@H]1CC(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C21H24FNO5/c1-2-28-20(27)21(22,18(25)14-9-5-3-6-10-14)16-13-17(24)23(19(16)26)15-11-7-4-8-12-15/h3,5-6,9-10,15-16H,2,4,7-8,11-13H2,1H3/t16-,21-/m0/s1
InChIKeyULBFCHGRRCPROO-KKSFZXQISA-N
XLogP2.85
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 101465101
Ethyl 2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)-2-fluoro-3-oxo-3-phenylpropanoate
CID 122393542
methyl 2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 134833456
trans-diethyl (2S,3R)-2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate
CID 134846219
Diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-7-(4-fluorophenyl)-7-oxoheptyl]propanedioate
CID 135031558
diethyl 2-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]-2-fluoro-3-phenylcyclopropane-1,1-dicarboxylate
CID 135062877
ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate
CID 139260124
ethyl (2S)-2-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 139260125
ethyl (2S)-2-[(3S)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 139260126
ethyl (2S)-2-[(3S)-1-tert-butyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate
CID 139260127
ethyl (2S)-2-fluoro-2-[(3S)-1-hexyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-phenylpropanoate
CID 139260128
ethyl (2S)-2-fluoro-2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 139260136

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate (CID 139260129) is ethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate is CCOC(=O)[C@@](F)(C(=O)c1ccccc1)[C@H]1CC(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of ethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate?
The InChIKey is ULBFCHGRRCPROO-KKSFZXQISA-N. The full InChI is InChI=1S/C21H24FNO5/c1-2-28-20(27)21(22,18(25)14-9-5-3-6-10-14)16-13-17(24)23(19(16)26)15-11-7-4-8-12-15/h3,5-6,9-10,15-16H,2,4,7-8,11-13H2,1H3/t16-,21-/m0/s1.
What are the key properties of ethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate?
ethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate has a molecular weight of 389.42 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3S)-1-cyclohexyl-2,5-dioxopyrrolidin-3-yl]-2-fluoro-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 139260129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).