[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone

C16H20Cl2N2O3 — CID 125135306

IUPAC[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](O)CN1)N1CCC[C@H](Oc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H20Cl2N2O3/c17-13-4-3-11(7-14(13)18)23-12-2-1-5-20(9-12)16(22)15-6-10(21)8-19-15/h3-4,7,10,12,15,19,21H,1-2,5-6,8-9H2/t10-,12-,15-/m0/s1
InChIKeyULXSJASGPKGRNO-WBIUFABUSA-N
MW359.25 g/mol
LogP2.09
Rot. Bonds3

About [(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone

[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone (PubChem CID 125135306) has the molecular formula C16H20Cl2N2O3 and a molecular weight of 359.25 g/mol. Its IUPAC name is [(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
PubChem CID125135306
Molecular FormulaC16H20Cl2N2O3
Molecular Weight359.25 g/mol
Exact Mass358.09
IUPAC Name[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](O)CN1)N1CCC[C@H](Oc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H20Cl2N2O3/c17-13-4-3-11(7-14(13)18)23-12-2-1-5-20(9-12)16(22)15-6-10(21)8-19-15/h3-4,7,10,12,15,19,21H,1-2,5-6,8-9H2/t10-,12-,15-/m0/s1
InChIKeyULXSJASGPKGRNO-WBIUFABUSA-N
XLogP2.09
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone with MolForge

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Related Compounds

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-(3,4-dichlorophenoxy)pyrrolidin-2-yl]methanone
CID 44601156
[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-(1,3-thiazolidin-4-yl)methanone;hydrochloride
CID 119341914
[(3S)-3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-[(3S)-morpholin-3-yl]methanone
CID 124697933
(3-aminocyclopentyl)-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone
CID 119815606
(4-hydroxypyrrolidin-2-yl)-(4-phenoxypiperidin-1-yl)methanone
CID 60858034
3-[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]propanoic acid
CID 124704526
6-[3-(3,4-dichlorophenoxy)piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 154841006
2-amino-1-[3-(3,4-dichlorophenoxy)piperidin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120796457
(1-aminocyclopentyl)-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119341932
azepan-1-yl-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 28943560
4-chloro-N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-[(2R,4R)-4-hydroxypyrrolidine-2-carbonyl]piperidin-4-yl]-N-methylbenzamide
CID 68930099
5-[3-(3,4-dichlorophenoxy)piperidine-1-carbonyl]-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)piperidin-2-one
CID 166346092

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone?
The IUPAC name of [(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone (CID 125135306) is [(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone.
What is the SMILES notation for [(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone?
The canonical SMILES for [(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@H](O)CN1)N1CCC[C@H](Oc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of [(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone?
The InChIKey is ULXSJASGPKGRNO-WBIUFABUSA-N. The full InChI is InChI=1S/C16H20Cl2N2O3/c17-13-4-3-11(7-14(13)18)23-12-2-1-5-20(9-12)16(22)15-6-10(21)8-19-15/h3-4,7,10,12,15,19,21H,1-2,5-6,8-9H2/t10-,12-,15-/m0/s1.
What are the key properties of [(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone?
[(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone has a molecular weight of 359.25 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3,4-dichlorophenoxy)piperidin-1-yl]-[(2S,4S)-4-hydroxypyrrolidin-2-yl]methanone is sourced from PubChem (CID 125135306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).