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

C21H30ClNO3S — CID 90949425

IUPAC(5R)-5-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one
SMILESCOCCCCSCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1cccc(Cl)c1
InChIInChI=1S/C21H30ClNO3S/c1-26-12-2-3-13-27-14-11-23-19(8-10-21(23)25)7-9-20(24)16-17-5-4-6-18(22)15-17/h4-7,9,15,19-20,24H,2-3,8,10-14,16H2,1H3/t19-,20+/m0/s1
InChIKeyMPGZMEGDSQJFEG-VQTJNVASSA-N
MW412.00 g/mol
LogP3.95
Rot. Bonds12

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

(5R)-5-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one (PubChem CID 90949425) has the molecular formula C21H30ClNO3S and a molecular weight of 412.00 g/mol. Its IUPAC name is (5R)-5-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one
PubChem CID90949425
Molecular FormulaC21H30ClNO3S
Molecular Weight412.00 g/mol
Exact Mass411.16
IUPAC Name(5R)-5-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one
SMILESCOCCCCSCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1cccc(Cl)c1
InChIInChI=1S/C21H30ClNO3S/c1-26-12-2-3-13-27-14-11-23-19(8-10-21(23)25)7-9-20(24)16-17-5-4-6-18(22)15-17/h4-7,9,15,19-20,24H,2-3,8,10-14,16H2,1H3/t19-,20+/m0/s1
InChIKeyMPGZMEGDSQJFEG-VQTJNVASSA-N
XLogP3.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.00
LogP ≤ 53.95
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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Related Compounds

(5R)-5-[(3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one
CID 91047355
4-[2-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 56834112
(5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]pyrrolidin-2-one
CID 91423369
3-[3-[2-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]propyl]-4H-1,2,4-thiadiazol-5-one
CID 136659507
7-[(2R)-2-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 20599056
(5R)-1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one
CID 90756584
1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one
CID 163955361
2-[4-[(2R)-2-[4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-6-oxopiperidin-1-yl]butoxy]acetic acid
CID 67011205
butyl 4-[2-[(2R)-2-[(E,3S)-4-(3-ethylphenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
CID 56834118
4-[2-[(2R)-2-[(3S)-4-(3-aminophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 91478969
4-[2-[(2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 69340802
ethyl 7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(2-methoxyethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69268734

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one (CID 90949425) is (5R)-5-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one is COCCCCSCCN1C(=O)CC[C@@H]1C=C[C@@H](O)Cc1cccc(Cl)c1.
What is the InChIKey of (5R)-5-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one?
The InChIKey is MPGZMEGDSQJFEG-VQTJNVASSA-N. The full InChI is InChI=1S/C21H30ClNO3S/c1-26-12-2-3-13-27-14-11-23-19(8-10-21(23)25)7-9-20(24)16-17-5-4-6-18(22)15-17/h4-7,9,15,19-20,24H,2-3,8,10-14,16H2,1H3/t19-,20+/m0/s1.
What are the key properties of (5R)-5-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one?
(5R)-5-[(3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one has a molecular weight of 412.00 g/mol, XLogP of 3.95, 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-(3-chlorophenyl)-3-hydroxybut-1-enyl]-1-[2-(4-methoxybutylsulfanyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 90949425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).