2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone

C14H18Cl2N2O3 — CID 133115148

IUPAC2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone
SMILESCN(C)[C@@H]1CN(C(=O)COc2ccc(Cl)cc2Cl)C[C@H]1O
InChIInChI=1S/C14H18Cl2N2O3/c1-17(2)11-6-18(7-12(11)19)14(20)8-21-13-4-3-9(15)5-10(13)16/h3-5,11-12,19H,6-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyPUXSMBVGFOPDTR-VXGBXAGGSA-N
MW333.22 g/mol
LogP1.51
Rot. Bonds4

About 2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone

2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 133115148) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone
PubChem CID133115148
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone
SMILESCN(C)[C@@H]1CN(C(=O)COc2ccc(Cl)cc2Cl)C[C@H]1O
InChIInChI=1S/C14H18Cl2N2O3/c1-17(2)11-6-18(7-12(11)19)14(20)8-21-13-4-3-9(15)5-10(13)16/h3-5,11-12,19H,6-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyPUXSMBVGFOPDTR-VXGBXAGGSA-N
XLogP1.51
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 155952715
1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 166893420
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79411195
1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721708
1-[2-(2,4-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119590
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one
CID 170069657
(5-chloro-2-methoxyphenyl)-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]methanone
CID 91783571
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 23856365
2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403512
2-(2,4-dichlorophenoxy)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone
CID 110602168

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone (CID 133115148) is 2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone is CN(C)[C@@H]1CN(C(=O)COc2ccc(Cl)cc2Cl)C[C@H]1O.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is PUXSMBVGFOPDTR-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c1-17(2)11-6-18(7-12(11)19)14(20)8-21-13-4-3-9(15)5-10(13)16/h3-5,11-12,19H,6-8H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone?
2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 333.22 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 133115148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).