methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride

C20H27Cl3N2O3 — CID 161201600

IUPACmethyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1CC[C@@H](CN2CCCC2)N(C(=O)Cc2ccc(Cl)c(Cl)c2)C1.Cl
InChIInChI=1S/C20H26Cl2N2O3.ClH/c1-27-20(26)15-5-6-16(13-23-8-2-3-9-23)24(12-15)19(25)11-14-4-7-17(21)18(22)10-14;/h4,7,10,15-16H,2-3,5-6,8-9,11-13H2,1H3;1H/t15-,16-;/m0./s1
InChIKeySHPSUHOPTKBGBT-MOGJOVFKSA-N
MW449.81 g/mol
LogP3.83
Rot. Bonds5

About methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride

methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride (PubChem CID 161201600) has the molecular formula C20H27Cl3N2O3 and a molecular weight of 449.81 g/mol. Its IUPAC name is methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride
PubChem CID161201600
Molecular FormulaC20H27Cl3N2O3
Molecular Weight449.81 g/mol
Exact Mass448.11
IUPAC Namemethyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1CC[C@@H](CN2CCCC2)N(C(=O)Cc2ccc(Cl)c(Cl)c2)C1.Cl
InChIInChI=1S/C20H26Cl2N2O3.ClH/c1-27-20(26)15-5-6-16(13-23-8-2-3-9-23)24(12-15)19(25)11-14-4-7-17(21)18(22)10-14;/h4,7,10,15-16H,2-3,5-6,8-9,11-13H2,1H3;1H/t15-,16-;/m0./s1
InChIKeySHPSUHOPTKBGBT-MOGJOVFKSA-N
XLogP3.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.81
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate
CID 19898853
methyl (3R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-methylpiperidine-3-carboxylate
CID 169210737
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
methyl (2R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-2-carboxylate
CID 15123276
(2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 67916906
2-(3,4-dichlorophenyl)-1-[2-[(3-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 67902834
2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 67916658
4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride
CID 22707199
2-(3,4-dichlorophenyl)-1-[(2R)-4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 15432851
2-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]acetic acid
CID 22707187
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride (CID 161201600) is methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride is COC(=O)[C@H]1CC[C@@H](CN2CCCC2)N(C(=O)Cc2ccc(Cl)c(Cl)c2)C1.Cl.
What is the InChIKey of methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride?
The InChIKey is SHPSUHOPTKBGBT-MOGJOVFKSA-N. The full InChI is InChI=1S/C20H26Cl2N2O3.ClH/c1-27-20(26)15-5-6-16(13-23-8-2-3-9-23)24(12-15)19(25)11-14-4-7-17(21)18(22)10-14;/h4,7,10,15-16H,2-3,5-6,8-9,11-13H2,1H3;1H/t15-,16-;/m0./s1.
What are the key properties of methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride?
methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride has a molecular weight of 449.81 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 161201600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).