ethyl 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoate

C23H26FN3O5S — CID 139976982

IUPACethyl 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1
InChIInChI=1S/C23H26FN3O5S/c1-2-31-22(29)4-3-11-25-23(30)33-19-12-21(28)27(15-19)14-16-5-10-20(26-13-16)32-18-8-6-17(24)7-9-18/h5-10,13,19H,2-4,11-12,14-15H2,1H3,(H,25,30)/t19-/m1/s1
InChIKeyQHJJOWLGFRRGMF-LJQANCHMSA-N
MW475.54 g/mol
LogP3.90
Rot. Bonds10

About ethyl 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoate

ethyl 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoate (PubChem CID 139976982) has the molecular formula C23H26FN3O5S and a molecular weight of 475.54 g/mol. Its IUPAC name is ethyl 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoate
PubChem CID139976982
Molecular FormulaC23H26FN3O5S
Molecular Weight475.54 g/mol
Exact Mass475.16
IUPAC Nameethyl 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1
InChIInChI=1S/C23H26FN3O5S/c1-2-31-22(29)4-3-11-25-23(30)33-19-12-21(28)27(15-19)14-16-5-10-20(26-13-16)32-18-8-6-17(24)7-9-18/h5-10,13,19H,2-4,11-12,14-15H2,1H3,(H,25,30)/t19-/m1/s1
InChIKeyQHJJOWLGFRRGMF-LJQANCHMSA-N
XLogP3.90
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethyl 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoate?
The IUPAC name of ethyl 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoate (CID 139976982) is ethyl 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoate.
What is the SMILES notation for ethyl 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoate?
The canonical SMILES for ethyl 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoate is CCOC(=O)CCCNC(=O)S[C@@H]1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)nc2)C1.
What is the InChIKey of ethyl 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoate?
The InChIKey is QHJJOWLGFRRGMF-LJQANCHMSA-N. The full InChI is InChI=1S/C23H26FN3O5S/c1-2-31-22(29)4-3-11-25-23(30)33-19-12-21(28)27(15-19)14-16-5-10-20(26-13-16)32-18-8-6-17(24)7-9-18/h5-10,13,19H,2-4,11-12,14-15H2,1H3,(H,25,30)/t19-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoate?
ethyl 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoate has a molecular weight of 475.54 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-5-oxopyrrolidin-3-yl]sulfanylcarbonylamino]butanoate is sourced from PubChem (CID 139976982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).