methyl 1-[2-[2-[(2,4-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate

C20H25Cl2N3O4 — CID 47027344

IUPACmethyl 1-[2-[2-[(2,4-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CN2CCCC2C(=O)Nc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H25Cl2N3O4/c1-29-20(28)13-6-9-24(10-7-13)18(26)12-25-8-2-3-17(25)19(27)23-16-5-4-14(21)11-15(16)22/h4-5,11,13,17H,2-3,6-10,12H2,1H3,(H,23,27)
InChIKeyWAMDDZKBJKUJRD-UHFFFAOYSA-N
MW442.34 g/mol
LogP2.81
Rot. Bonds5

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

methyl 1-[2-[2-[(2,4-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate (PubChem CID 47027344) has the molecular formula C20H25Cl2N3O4 and a molecular weight of 442.34 g/mol. Its IUPAC name is methyl 1-[2-[2-[(2,4-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-[(2,4-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
PubChem CID47027344
Molecular FormulaC20H25Cl2N3O4
Molecular Weight442.34 g/mol
Exact Mass441.12
IUPAC Namemethyl 1-[2-[2-[(2,4-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CN2CCCC2C(=O)Nc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C20H25Cl2N3O4/c1-29-20(28)13-6-9-24(10-7-13)18(26)12-25-8-2-3-17(25)19(27)23-16-5-4-14(21)11-15(16)22/h4-5,11,13,17H,2-3,6-10,12H2,1H3,(H,23,27)
InChIKeyWAMDDZKBJKUJRD-UHFFFAOYSA-N
XLogP2.81
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2,4-dichlorophenyl)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 124738392
N-(2,4-dichlorophenyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-2-carboxamide
CID 42957890
(2S)-N-(2,4-dichlorophenyl)-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]pyrrolidine-2-carboxamide
CID 129419103
1-(3-aminopropanoyl)-N-(2,4-dichlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119293641
tert-butyl 2-[2-[(2,5-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetate
CID 46406204
N-(2,4-dichlorophenyl)-1-[2-(2-methoxyethylamino)acetyl]piperidine-2-carboxamide
CID 119731327
(2S)-N-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-2-carboxamide
CID 94447591
methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 94038330
1-(4-aminobutanoyl)-N-(2,4-dichlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119293651
N-(2,4-dichlorophenyl)-1-[2-(2-methoxyethylamino)acetyl]piperidine-2-carboxamide;hydrochloride
CID 119731326
1-(4-amino-3-methoxybutanoyl)-N-(2,4-dichlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 120589192
N-(2,5-dichlorophenyl)-1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 46406120

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-[(2,4-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[2-[(2,4-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate (CID 47027344) is methyl 1-[2-[2-[(2,4-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-[(2,4-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[2-[(2,4-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CN2CCCC2C(=O)Nc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of methyl 1-[2-[2-[(2,4-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is WAMDDZKBJKUJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3O4/c1-29-20(28)13-6-9-24(10-7-13)18(26)12-25-8-2-3-17(25)19(27)23-16-5-4-14(21)11-15(16)22/h4-5,11,13,17H,2-3,6-10,12H2,1H3,(H,23,27).
What are the key properties of methyl 1-[2-[2-[(2,4-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[2-[(2,4-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 442.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-[(2,4-dichlorophenyl)carbamoyl]pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 47027344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).