methyl (2R)-2-[(2R)-1-benzylpiperidin-2-yl]-2-(3,4-dichlorophenyl)acetate

C21H23Cl2NO2 — CID 52945158

IUPACmethyl (2R)-2-[(2R)-1-benzylpiperidin-2-yl]-2-(3,4-dichlorophenyl)acetate
SMILESCOC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C21H23Cl2NO2/c1-26-21(25)20(16-10-11-17(22)18(23)13-16)19-9-5-6-12-24(19)14-15-7-3-2-4-8-15/h2-4,7-8,10-11,13,19-20H,5-6,9,12,14H2,1H3/t19-,20-/m1/s1
InChIKeyOZULDLRLQNGRLF-WOJBJXKFSA-N
MW392.33 g/mol
LogP5.30
Rot. Bonds5

About methyl (2R)-2-[(2R)-1-benzylpiperidin-2-yl]-2-(3,4-dichlorophenyl)acetate

methyl (2R)-2-[(2R)-1-benzylpiperidin-2-yl]-2-(3,4-dichlorophenyl)acetate (PubChem CID 52945158) has the molecular formula C21H23Cl2NO2 and a molecular weight of 392.33 g/mol. Its IUPAC name is methyl (2R)-2-[(2R)-1-benzylpiperidin-2-yl]-2-(3,4-dichlorophenyl)acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2R)-1-benzylpiperidin-2-yl]-2-(3,4-dichlorophenyl)acetate
PubChem CID52945158
Molecular FormulaC21H23Cl2NO2
Molecular Weight392.33 g/mol
Exact Mass391.11
IUPAC Namemethyl (2R)-2-[(2R)-1-benzylpiperidin-2-yl]-2-(3,4-dichlorophenyl)acetate
SMILESCOC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1Cc1ccccc1
InChIInChI=1S/C21H23Cl2NO2/c1-26-21(25)20(16-10-11-17(22)18(23)13-16)19-9-5-6-12-24(19)14-15-7-3-2-4-8-15/h2-4,7-8,10-11,13,19-20H,5-6,9,12,14H2,1H3/t19-,20-/m1/s1
InChIKeyOZULDLRLQNGRLF-WOJBJXKFSA-N
XLogP5.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.33
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-Dichloromethylphenidate
CID 44296390
Methyl alpha-(3,4-dichlorophenyl)-2-piperidineacetate
CID 44418862
(+/-)-threo-N-(3-Chlorobenzyl)methylphenidate
CID 52943751
(+/-)-threo-N-Benzyl-3''-chloromethylphenidate
CID 52945094
(+/-)-threo-N-(2-Chlorobenzyl)methylphenidate
CID 52945289
N-Benzylmethylphenidate
CID 52948224
(+/-)-threo-N-(4-Chlorobenzyl)methylphenidate
CID 52949753
3,4-dichloromethylphenidate HCl
CID 49796220
(3S,4S)-methyl 4-(3,4-dichlorophenyl)-1-methylpiperidine-3-carboxylate
CID 44429174
methyl (2S)-2-(3,4-dichlorophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
CID 10088530
2-phenylethyl (1R,2S,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10895029
methyl (3R,4S)-4-(4-chlorophenyl)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 11002843

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2R)-1-benzylpiperidin-2-yl]-2-(3,4-dichlorophenyl)acetate?
The IUPAC name of methyl (2R)-2-[(2R)-1-benzylpiperidin-2-yl]-2-(3,4-dichlorophenyl)acetate (CID 52945158) is methyl (2R)-2-[(2R)-1-benzylpiperidin-2-yl]-2-(3,4-dichlorophenyl)acetate.
What is the SMILES notation for methyl (2R)-2-[(2R)-1-benzylpiperidin-2-yl]-2-(3,4-dichlorophenyl)acetate?
The canonical SMILES for methyl (2R)-2-[(2R)-1-benzylpiperidin-2-yl]-2-(3,4-dichlorophenyl)acetate is COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1Cc1ccccc1.
What is the InChIKey of methyl (2R)-2-[(2R)-1-benzylpiperidin-2-yl]-2-(3,4-dichlorophenyl)acetate?
The InChIKey is OZULDLRLQNGRLF-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H23Cl2NO2/c1-26-21(25)20(16-10-11-17(22)18(23)13-16)19-9-5-6-12-24(19)14-15-7-3-2-4-8-15/h2-4,7-8,10-11,13,19-20H,5-6,9,12,14H2,1H3/t19-,20-/m1/s1.
What are the key properties of methyl (2R)-2-[(2R)-1-benzylpiperidin-2-yl]-2-(3,4-dichlorophenyl)acetate?
methyl (2R)-2-[(2R)-1-benzylpiperidin-2-yl]-2-(3,4-dichlorophenyl)acetate has a molecular weight of 392.33 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2R)-1-benzylpiperidin-2-yl]-2-(3,4-dichlorophenyl)acetate is sourced from PubChem (CID 52945158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).