2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone

C18H25ClN2O3 — CID 133123706

IUPAC2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1C[C@@H](CO)[C@@H](CN2CCCC2)C1
InChIInChI=1S/C18H25ClN2O3/c19-16-3-5-17(6-4-16)24-13-18(23)21-10-14(15(11-21)12-22)9-20-7-1-2-8-20/h3-6,14-15,22H,1-2,7-13H2/t14-,15-/m0/s1
InChIKeyOBZSPCNJLLDKDT-GJZGRUSLSA-N
MW352.86 g/mol
LogP1.88
Rot. Bonds6

About 2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone

2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone (PubChem CID 133123706) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
PubChem CID133123706
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1C[C@@H](CO)[C@@H](CN2CCCC2)C1
InChIInChI=1S/C18H25ClN2O3/c19-16-3-5-17(6-4-16)24-13-18(23)21-10-14(15(11-21)12-22)9-20-7-1-2-8-20/h3-6,14-15,22H,1-2,7-13H2/t14-,15-/m0/s1
InChIKeyOBZSPCNJLLDKDT-GJZGRUSLSA-N
XLogP1.88
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 70762881
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 133122502
2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 70752824
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 70738669
2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81426221
2-(4-chlorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308354
2-(4-chlorophenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868491
2-(4-chlorophenoxy)-1-[(2S,6S)-2-methyl-6-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 67916756
1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 155952715
2-(4-chlorophenoxy)-1-(2-methylmorpholin-4-yl)ethanone
CID 52985807
2-(4-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535016
2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 97038535

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone (CID 133123706) is 2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone is O=C(COc1ccc(Cl)cc1)N1C[C@@H](CO)[C@@H](CN2CCCC2)C1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is OBZSPCNJLLDKDT-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c19-16-3-5-17(6-4-16)24-13-18(23)21-10-14(15(11-21)12-22)9-20-7-1-2-8-20/h3-6,14-15,22H,1-2,7-13H2/t14-,15-/m0/s1.
What are the key properties of 2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 352.86 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 133123706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).