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

C20H26Cl2N2O3 — CID 19898853

IUPACmethyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIInChI=1S/C20H26Cl2N2O3/c1-27-20(26)15-6-9-24(16(12-15)13-23-7-2-3-8-23)19(25)11-14-4-5-17(21)18(22)10-14/h4-5,10,15-16H,2-3,6-9,11-13H2,1H3
InChIKeyRCOCUDLLDUXJHJ-UHFFFAOYSA-N
MW413.35 g/mol
LogP3.41
Rot. Bonds5

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

methyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate (PubChem CID 19898853) has the molecular formula C20H26Cl2N2O3 and a molecular weight of 413.35 g/mol. Its IUPAC name is methyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate
PubChem CID19898853
Molecular FormulaC20H26Cl2N2O3
Molecular Weight413.35 g/mol
Exact Mass412.13
IUPAC Namemethyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIInChI=1S/C20H26Cl2N2O3/c1-27-20(26)15-6-9-24(16(12-15)13-23-7-2-3-8-23)19(25)11-14-4-5-17(21)18(22)10-14/h4-5,10,15-16H,2-3,6-9,11-13H2,1H3
InChIKeyRCOCUDLLDUXJHJ-UHFFFAOYSA-N
XLogP3.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 67916906
methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride
CID 161201600
but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid
CID 67916880
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
methyl (2R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-2-carboxylate
CID 15123276
2-(3,4-dichlorophenyl)-1-[(2R)-4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 15432851
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161
4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride
CID 22707199
methyl (3R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-methylpiperidine-3-carboxylate
CID 169210737
2-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]acetic acid
CID 22707187
2-(3,4-dichlorophenyl)-1-[2-[(3-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 67902834

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate (CID 19898853) is methyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1.
What is the InChIKey of methyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate?
The InChIKey is RCOCUDLLDUXJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N2O3/c1-27-20(26)15-6-9-24(16(12-15)13-23-7-2-3-8-23)19(25)11-14-4-5-17(21)18(22)10-14/h4-5,10,15-16H,2-3,6-9,11-13H2,1H3.
What are the key properties of methyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate?
methyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate has a molecular weight of 413.35 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate is sourced from PubChem (CID 19898853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).