1-[(2S)-2-[2-(2,6-dichlorophenyl)ethoxy]cyclohexyl]pyrrolidin-3-one;hydrochloride

C18H24Cl3NO2 — CID 162318741

IUPAC1-[(2S)-2-[2-(2,6-dichlorophenyl)ethoxy]cyclohexyl]pyrrolidin-3-one;hydrochloride
SMILESCl.O=C1CCN(C2CCCC[C@@H]2OCCc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C18H23Cl2NO2.ClH/c19-15-4-3-5-16(20)14(15)9-11-23-18-7-2-1-6-17(18)21-10-8-13(22)12-21;/h3-5,17-18H,1-2,6-12H2;1H/t17?,18-;/m0./s1
InChIKeyWWRXUXRQXKIOKJ-SZOUEMSFSA-N
MW392.75 g/mol
LogP4.56
Rot. Bonds5

About 1-[(2S)-2-[2-(2,6-dichlorophenyl)ethoxy]cyclohexyl]pyrrolidin-3-one;hydrochloride

1-[(2S)-2-[2-(2,6-dichlorophenyl)ethoxy]cyclohexyl]pyrrolidin-3-one;hydrochloride (PubChem CID 162318741) has the molecular formula C18H24Cl3NO2 and a molecular weight of 392.75 g/mol. Its IUPAC name is 1-[(2S)-2-[2-(2,6-dichlorophenyl)ethoxy]cyclohexyl]pyrrolidin-3-one;hydrochloride.

Molecular Properties

Compound Name1-[(2S)-2-[2-(2,6-dichlorophenyl)ethoxy]cyclohexyl]pyrrolidin-3-one;hydrochloride
PubChem CID162318741
Molecular FormulaC18H24Cl3NO2
Molecular Weight392.75 g/mol
Exact Mass391.09
IUPAC Name1-[(2S)-2-[2-(2,6-dichlorophenyl)ethoxy]cyclohexyl]pyrrolidin-3-one;hydrochloride
SMILESCl.O=C1CCN(C2CCCC[C@@H]2OCCc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C18H23Cl2NO2.ClH/c19-15-4-3-5-16(20)14(15)9-11-23-18-7-2-1-6-17(18)21-10-8-13(22)12-21;/h3-5,17-18H,1-2,6-12H2;1H/t17?,18-;/m0./s1
InChIKeyWWRXUXRQXKIOKJ-SZOUEMSFSA-N
XLogP4.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.75
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-(2,6-dichlorophenyl)ethoxy]cyclohexyl]pyrrolidin-3-one;hydrochloride?
The IUPAC name of 1-[(2S)-2-[2-(2,6-dichlorophenyl)ethoxy]cyclohexyl]pyrrolidin-3-one;hydrochloride (CID 162318741) is 1-[(2S)-2-[2-(2,6-dichlorophenyl)ethoxy]cyclohexyl]pyrrolidin-3-one;hydrochloride.
What is the SMILES notation for 1-[(2S)-2-[2-(2,6-dichlorophenyl)ethoxy]cyclohexyl]pyrrolidin-3-one;hydrochloride?
The canonical SMILES for 1-[(2S)-2-[2-(2,6-dichlorophenyl)ethoxy]cyclohexyl]pyrrolidin-3-one;hydrochloride is Cl.O=C1CCN(C2CCCC[C@@H]2OCCc2c(Cl)cccc2Cl)C1.
What is the InChIKey of 1-[(2S)-2-[2-(2,6-dichlorophenyl)ethoxy]cyclohexyl]pyrrolidin-3-one;hydrochloride?
The InChIKey is WWRXUXRQXKIOKJ-SZOUEMSFSA-N. The full InChI is InChI=1S/C18H23Cl2NO2.ClH/c19-15-4-3-5-16(20)14(15)9-11-23-18-7-2-1-6-17(18)21-10-8-13(22)12-21;/h3-5,17-18H,1-2,6-12H2;1H/t17?,18-;/m0./s1.
What are the key properties of 1-[(2S)-2-[2-(2,6-dichlorophenyl)ethoxy]cyclohexyl]pyrrolidin-3-one;hydrochloride?
1-[(2S)-2-[2-(2,6-dichlorophenyl)ethoxy]cyclohexyl]pyrrolidin-3-one;hydrochloride has a molecular weight of 392.75 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-(2,6-dichlorophenyl)ethoxy]cyclohexyl]pyrrolidin-3-one;hydrochloride is sourced from PubChem (CID 162318741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).