(5R)-5-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one

C21H30FNO3S — CID 91047355

IUPAC(5R)-5-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one
SMILESCOCCCCSCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1ccc(F)cc1
InChIInChI=1S/C21H30FNO3S/c1-26-13-2-3-14-27-15-12-23-19(9-11-21(23)25)8-10-20(24)16-17-4-6-18(22)7-5-17/h4-8,10,19-20,24H,2-3,9,11-16H2,1H3/t19-,20+/m0/s1
InChIKeyVZBLPVOTIFYYAT-VQTJNVASSA-N
MW395.54 g/mol
LogP3.44
Rot. Bonds12

About (5R)-5-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one

(5R)-5-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one (PubChem CID 91047355) has the molecular formula C21H30FNO3S and a molecular weight of 395.54 g/mol. Its IUPAC name is (5R)-5-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one
PubChem CID91047355
Molecular FormulaC21H30FNO3S
Molecular Weight395.54 g/mol
Exact Mass395.19
IUPAC Name(5R)-5-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one
SMILESCOCCCCSCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1ccc(F)cc1
InChIInChI=1S/C21H30FNO3S/c1-26-13-2-3-14-27-15-12-23-19(9-11-21(23)25)8-10-20(24)16-17-4-6-18(22)7-5-17/h4-8,10,19-20,24H,2-3,9,11-16H2,1H3/t19-,20+/m0/s1
InChIKeyVZBLPVOTIFYYAT-VQTJNVASSA-N
XLogP3.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one (CID 91047355) is (5R)-5-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one is COCCCCSCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1ccc(F)cc1.
What is the InChIKey of (5R)-5-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one?
The InChIKey is VZBLPVOTIFYYAT-VQTJNVASSA-N. The full InChI is InChI=1S/C21H30FNO3S/c1-26-13-2-3-14-27-15-12-23-19(9-11-21(23)25)8-10-20(24)16-17-4-6-18(22)7-5-17/h4-8,10,19-20,24H,2-3,9,11-16H2,1H3/t19-,20+/m0/s1.
What are the key properties of (5R)-5-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one?
(5R)-5-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one has a molecular weight of 395.54 g/mol, XLogP of 3.44, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 91047355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).