4-[2-[(2R)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid

C21H30FNO4S — CID 58770099

IUPAC4-[2-[(2R)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)CCC[C@@H]1CCC(O)Cc1cccc(F)c1
InChIInChI=1S/C21H30FNO4S/c22-17-5-1-4-16(14-17)15-19(24)10-9-18-6-2-7-20(25)23(18)11-13-28-12-3-8-21(26)27/h1,4-5,14,18-19,24H,2-3,6-13,15H2,(H,26,27)/t18-,19?/m1/s1
InChIKeyUVHBDWNHOCRXRO-MRTLOADZSA-N
MW411.54 g/mol
LogP3.49
Rot. Bonds12

About 4-[2-[(2R)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid

4-[2-[(2R)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid (PubChem CID 58770099) has the molecular formula C21H30FNO4S and a molecular weight of 411.54 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
PubChem CID58770099
Molecular FormulaC21H30FNO4S
Molecular Weight411.54 g/mol
Exact Mass411.19
IUPAC Name4-[2-[(2R)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid
SMILESO=C(O)CCCSCCN1C(=O)CCC[C@@H]1CCC(O)Cc1cccc(F)c1
InChIInChI=1S/C21H30FNO4S/c22-17-5-1-4-16(14-17)15-19(24)10-9-18-6-2-7-20(25)23(18)11-13-28-12-3-8-21(26)27/h1,4-5,14,18-19,24H,2-3,6-13,15H2,(H,26,27)/t18-,19?/m1/s1
InChIKeyUVHBDWNHOCRXRO-MRTLOADZSA-N
XLogP3.49
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-{(R)-2-[(E)-3-Hydroxy-4-(3-methoxymethyl-phenyl)-but-1-enyl]-6-oxo-piperidin-1-yl}-ethylsulfanyl)-butyric acid
CID 10003118
4-(2-{(R)-2-[(E)-3-Hydroxy-3-(1-phenyl-cyclopropyl)-propenyl]-6-oxo-piperidin-1-yl}-ethylsulfanyl)-butyric acid
CID 44400318
4-[[2-[(2R)-2-[(1E,3S)-4-(4-Fluorophenyl)-3-hydroxy-1-buten-1-yl]-5-oxo-1-pyrrolidinyl]ethyl]thio]butanoic acid
CID 10046227
4-[2-[(2S)-2-[(3R)-3-[3-(2,4-difluorophenyl)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 10227513
4-[2-[(2R)-2-[(E,3S)-4-(3,5-difluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 10387044
5-[[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]methylsulfanyl]pentanoic acid
CID 10475797
(E)-7-[(2R)-2-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 11189045
7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]heptanoic acid
CID 11281292
(E)-7-[(4S)-4-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid
CID 11293266
(Z)-7-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-6-oxopiperidin-1-yl]hept-5-enoic acid
CID 11452534
(E)-7-[(4R)-4-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-2-oxo-1,3-thiazinan-3-yl]hept-5-enoic acid
CID 11453045
7-[4-(4,4-Difluoro-3-hydroxy-4-phenylbutyl)-2-oxo-1,3-thiazinan-3-yl]heptanoic acid
CID 22135348

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The IUPAC name of 4-[2-[(2R)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid (CID 58770099) is 4-[2-[(2R)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid is O=C(O)CCCSCCN1C(=O)CCC[C@@H]1CCC(O)Cc1cccc(F)c1.
What is the InChIKey of 4-[2-[(2R)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
The InChIKey is UVHBDWNHOCRXRO-MRTLOADZSA-N. The full InChI is InChI=1S/C21H30FNO4S/c22-17-5-1-4-16(14-17)15-19(24)10-9-18-6-2-7-20(25)23(18)11-13-28-12-3-8-21(26)27/h1,4-5,14,18-19,24H,2-3,6-13,15H2,(H,26,27)/t18-,19?/m1/s1.
What are the key properties of 4-[2-[(2R)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid?
4-[2-[(2R)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid has a molecular weight of 411.54 g/mol, XLogP of 3.49, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[4-(3-fluorophenyl)-3-hydroxybutyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid is sourced from PubChem (CID 58770099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).