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

C20H26Cl2N2O3 — CID 15123276

IUPACmethyl (2R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H26Cl2N2O3/c1-27-20(26)18-6-4-5-15(13-23-9-2-3-10-23)24(18)19(25)12-14-7-8-16(21)17(22)11-14/h7-8,11,15,18H,2-6,9-10,12-13H2,1H3/t15-,18+/m0/s1
InChIKeyNAOJWBQWHLDXAK-MAUKXSAKSA-N
MW413.35 g/mol
LogP3.55
Rot. Bonds5

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

methyl (2R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-2-carboxylate (PubChem CID 15123276) has the molecular formula C20H26Cl2N2O3 and a molecular weight of 413.35 g/mol. Its IUPAC name is methyl (2R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-2-carboxylate
PubChem CID15123276
Molecular FormulaC20H26Cl2N2O3
Molecular Weight413.35 g/mol
Exact Mass412.13
IUPAC Namemethyl (2R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H26Cl2N2O3/c1-27-20(26)18-6-4-5-15(13-23-9-2-3-10-23)24(18)19(25)12-14-7-8-16(21)17(22)11-14/h7-8,11,15,18H,2-6,9-10,12-13H2,1H3/t15-,18+/m0/s1
InChIKeyNAOJWBQWHLDXAK-MAUKXSAKSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylate
CID 19898853
methyl (3S,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-3-carboxylate;hydrochloride
CID 161201600
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
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161
2-(3,4-dichlorophenyl)-1-[2-[(3-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 67902834
(2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 67916906
2-(3,4-dichlorophenyl)-1-[(2R,3R)-3-hydroxy-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 67916658
2-(3,4-dichlorophenyl)-1-[(2R)-4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 15432851
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
1-[(2S,3R)-3-amino-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;dihydrochloride
CID 67916678

Frequently Asked Questions

What is the IUPAC name of methyl (2R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-2-carboxylate?
The IUPAC name of methyl (2R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-2-carboxylate (CID 15123276) is methyl (2R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-2-carboxylate?
The canonical SMILES for methyl (2R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-2-carboxylate is COC(=O)[C@H]1CCC[C@@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (2R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-2-carboxylate?
The InChIKey is NAOJWBQWHLDXAK-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H26Cl2N2O3/c1-27-20(26)18-6-4-5-15(13-23-9-2-3-10-23)24(18)19(25)12-14-7-8-16(21)17(22)11-14/h7-8,11,15,18H,2-6,9-10,12-13H2,1H3/t15-,18+/m0/s1.
What are the key properties of methyl (2R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-2-carboxylate?
methyl (2R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-2-carboxylate has a molecular weight of 413.35 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6S)-1-[2-(3,4-dichlorophenyl)acetyl]-6-(pyrrolidin-1-ylmethyl)piperidine-2-carboxylate is sourced from PubChem (CID 15123276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).