2-(3-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one

C16H22ClNO3 — CID 110023182

IUPAC2-(3-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(O)C1CCN(C(=O)C(C)(C)Oc2cccc(Cl)c2)C1
InChIInChI=1S/C16H22ClNO3/c1-11(19)12-7-8-18(10-12)15(20)16(2,3)21-14-6-4-5-13(17)9-14/h4-6,9,11-12,19H,7-8,10H2,1-3H3
InChIKeyXJSZUOALNUAOFZ-UHFFFAOYSA-N
MW311.81 g/mol
LogP2.73
Rot. Bonds4

About 2-(3-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one

2-(3-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 110023182) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID110023182
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name2-(3-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(O)C1CCN(C(=O)C(C)(C)Oc2cccc(Cl)c2)C1
InChIInChI=1S/C16H22ClNO3/c1-11(19)12-7-8-18(10-12)15(20)16(2,3)21-14-6-4-5-13(17)9-14/h4-6,9,11-12,19H,7-8,10H2,1-3H3
InChIKeyXJSZUOALNUAOFZ-UHFFFAOYSA-N
XLogP2.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 97069948
N-(3-chlorophenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 110019344
[3-(4-chlorophenoxy)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023421
2,2-dichloro-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110022839
1-(4-aminopiperidin-1-yl)-2-methyl-2-(3-propan-2-ylphenoxy)propan-1-one
CID 92925662
2-(3-chlorophenoxy)-2-methyl-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one
CID 75463774
2-(4-chlorophenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)-2-methylpropan-1-one
CID 114680050
2-(3-chlorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 112537658
N-(3-chlorophenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 103655893
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119934342
[5-(3-chlorophenyl)-4-methylthiophen-2-yl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023786
2-(3-chlorophenoxy)-2-methylpropanoate
CID 7686050

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 2-(3-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one (CID 110023182) is 2-(3-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 2-(3-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 2-(3-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one is CC(O)C1CCN(C(=O)C(C)(C)Oc2cccc(Cl)c2)C1.
What is the InChIKey of 2-(3-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is XJSZUOALNUAOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-11(19)12-7-8-18(10-12)15(20)16(2,3)21-14-6-4-5-13(17)9-14/h4-6,9,11-12,19H,7-8,10H2,1-3H3.
What are the key properties of 2-(3-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one?
2-(3-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 311.81 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 110023182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).