5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one

C18H26ClNO3 — CID 90870086

IUPAC5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one
SMILESO=C1CCC(CC[C@@H](O)Cc2cccc(Cl)c2)N1CCCCO
InChIInChI=1S/C18H26ClNO3/c19-15-5-3-4-14(12-15)13-17(22)8-6-16-7-9-18(23)20(16)10-1-2-11-21/h3-5,12,16-17,21-22H,1-2,6-11,13H2/t16?,17-/m1/s1
InChIKeySXAOQYWEOFJBKX-ZYMOGRSISA-N
MW339.86 g/mol
LogP2.79
Rot. Bonds9

About 5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one

5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one (PubChem CID 90870086) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is 5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one
PubChem CID90870086
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Name5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one
SMILESO=C1CCC(CC[C@@H](O)Cc2cccc(Cl)c2)N1CCCCO
InChIInChI=1S/C18H26ClNO3/c19-15-5-3-4-14(12-15)13-17(22)8-6-16-7-9-18(23)20(16)10-1-2-11-21/h3-5,12,16-17,21-22H,1-2,6-11,13H2/t16?,17-/m1/s1
InChIKeySXAOQYWEOFJBKX-ZYMOGRSISA-N
XLogP2.79
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-((S)-2-(3-hydroxy-4-phenylbutyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 9820333
2-[3-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]phenyl]acetic acid
CID 10137386
7-(2-(4-(3-Chlorophenyl)-3-hydroxybutyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 22394738
7-[(2R)-2-[(E)-3-[3-(3-chlorophenyl)phenyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 44290271
(4R,5R)-5-[(S)-(3-Chloro-phenyl)-hydroxy-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397830
(4R,5R)-5-[(S)-2-(3-Chloro-phenyl)-1-hydroxy-ethyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397736
7-[(2S)-2-[(3S)-3-hydroxy-5-phenylpentyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 71458060
(4R,5R)-5-[(R)-(3-Chloro-phenyl)-hydroxy-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44398037
7-(2-(3-Hydroxy-5-phenylpentyl)-5-oxopyrrolidin-1-yl)heptanoic acid
CID 44409892
3-(3-chlorophenyl)-1-[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 126804825
(3r)-4-(4-Chlorophenyl)-1-[(3s,4r)-3-(4-Chlorophenyl)-4-(Hydroxymethyl)pyrrolidin-1-Yl]-3-Hydroxybutan-1-One
CID 85325311
3-[(2-Chloro-4-fluorophenyl)methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
CID 57921698

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one?
The IUPAC name of 5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one (CID 90870086) is 5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one.
What is the SMILES notation for 5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one?
The canonical SMILES for 5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one is O=C1CCC(CC[C@@H](O)Cc2cccc(Cl)c2)N1CCCCO.
What is the InChIKey of 5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one?
The InChIKey is SXAOQYWEOFJBKX-ZYMOGRSISA-N. The full InChI is InChI=1S/C18H26ClNO3/c19-15-5-3-4-14(12-15)13-17(22)8-6-16-7-9-18(23)20(16)10-1-2-11-21/h3-5,12,16-17,21-22H,1-2,6-11,13H2/t16?,17-/m1/s1.
What are the key properties of 5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one?
5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one has a molecular weight of 339.86 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-4-(3-chlorophenyl)-3-hydroxybutyl]-1-(4-hydroxybutyl)pyrrolidin-2-one is sourced from PubChem (CID 90870086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).