[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate

C17H21Cl2NO3 — CID 2363984

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C17H21Cl2NO3/c1-11-6-12(2)9-20(8-11)16(21)10-23-17(22)7-13-14(18)4-3-5-15(13)19/h3-5,11-12H,6-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyBMDRFMOZIARPEY-RYUDHWBXSA-N
MW358.27 g/mol
LogP3.58
Rot. Bonds4

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate (PubChem CID 2363984) has the molecular formula C17H21Cl2NO3 and a molecular weight of 358.27 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
PubChem CID2363984
Molecular FormulaC17H21Cl2NO3
Molecular Weight358.27 g/mol
Exact Mass357.09
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C17H21Cl2NO3/c1-11-6-12(2)9-20(8-11)16(21)10-23-17(22)7-13-14(18)4-3-5-15(13)19/h3-5,11-12H,6-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyBMDRFMOZIARPEY-RYUDHWBXSA-N
XLogP3.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,6-dichlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112786341
2-(2-chloro-6-fluorophenyl)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 39807762
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2605958
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2460592
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7665707
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635159
[2-(methylamino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 8001276
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 9200644
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515943
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515940
(2-oxo-2-phenothiazin-10-ylethyl) 2-(2,6-dichlorophenyl)acetate
CID 3608464
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2386855

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate (CID 2363984) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate is C[C@H]1C[C@H](C)CN(C(=O)COC(=O)Cc2c(Cl)cccc2Cl)C1.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
The InChIKey is BMDRFMOZIARPEY-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H21Cl2NO3/c1-11-6-12(2)9-20(8-11)16(21)10-23-17(22)7-13-14(18)4-3-5-15(13)19/h3-5,11-12H,6-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate has a molecular weight of 358.27 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate is sourced from PubChem (CID 2363984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).