ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate

C20H20FN3O4 — CID 7548237

IUPACethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C20H20FN3O4/c1-2-28-19(26)13-3-7-15(8-4-13)22-20(27)23-16-11-18(25)24(12-16)17-9-5-14(21)6-10-17/h3-10,16H,2,11-12H2,1H3,(H2,22,23,27)/t16-/m0/s1
InChIKeyPCYAAKWXKIKSKN-INIZCTEOSA-N
MW385.40 g/mol
LogP2.93
Rot. Bonds5

About ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate

ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate (PubChem CID 7548237) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
PubChem CID7548237
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Nameethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C20H20FN3O4/c1-2-28-19(26)13-3-7-15(8-4-13)22-20(27)23-16-11-18(25)24(12-16)17-9-5-14(21)6-10-17/h3-10,16H,2,11-12H2,1H3,(H2,22,23,27)/t16-/m0/s1
InChIKeyPCYAAKWXKIKSKN-INIZCTEOSA-N
XLogP2.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

butyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7548244
1-(4-fluorophenyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513855
1-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7548160
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564438
4-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzamide
CID 7215443
butyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7547371
butyl 4-[[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7543540
1-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
CID 16819889
methyl 4-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 43969881
methyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate
CID 7545296
1-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 7548209
1-[1-(4-cyanophenyl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 175838324

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate (CID 7548237) is ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1.
What is the InChIKey of ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate?
The InChIKey is PCYAAKWXKIKSKN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-2-28-19(26)13-3-7-15(8-4-13)22-20(27)23-16-11-18(25)24(12-16)17-9-5-14(21)6-10-17/h3-10,16H,2,11-12H2,1H3,(H2,22,23,27)/t16-/m0/s1.
What are the key properties of ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate?
ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]benzoate has a molecular weight of 385.40 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 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]carbamoylamino]benzoate is sourced from PubChem (CID 7548237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).