ethyl 1-[2-(2,4-dichlorophenyl)acetyl]-4-methylpyrrolidine-2-carboxylate

C16H19Cl2NO3 — CID 21469664

IUPACethyl 1-[2-(2,4-dichlorophenyl)acetyl]-4-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(C)CN1C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl2NO3/c1-3-22-16(21)14-6-10(2)9-19(14)15(20)7-11-4-5-12(17)8-13(11)18/h4-5,8,10,14H,3,6-7,9H2,1-2H3
InChIKeyCFURHFMNTUKFRT-UHFFFAOYSA-N
MW344.24 g/mol
LogP3.34
Rot. Bonds4

About ethyl 1-[2-(2,4-dichlorophenyl)acetyl]-4-methylpyrrolidine-2-carboxylate

ethyl 1-[2-(2,4-dichlorophenyl)acetyl]-4-methylpyrrolidine-2-carboxylate (PubChem CID 21469664) has the molecular formula C16H19Cl2NO3 and a molecular weight of 344.24 g/mol. Its IUPAC name is ethyl 1-[2-(2,4-dichlorophenyl)acetyl]-4-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,4-dichlorophenyl)acetyl]-4-methylpyrrolidine-2-carboxylate
PubChem CID21469664
Molecular FormulaC16H19Cl2NO3
Molecular Weight344.24 g/mol
Exact Mass343.07
IUPAC Nameethyl 1-[2-(2,4-dichlorophenyl)acetyl]-4-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(C)CN1C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl2NO3/c1-3-22-16(21)14-6-10(2)9-19(14)15(20)7-11-4-5-12(17)8-13(11)18/h4-5,8,10,14H,3,6-7,9H2,1-2H3
InChIKeyCFURHFMNTUKFRT-UHFFFAOYSA-N
XLogP3.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 43172327
ethyl 1-[2-(2,4-dimethylphenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylate
CID 21469647
(3R,6R)-1-[2-(2,4-dichlorophenyl)acetyl]-6-methylpiperidine-3-carboxamide
CID 95585226
methyl 1-[2-(2,4-dichlorophenyl)acetyl]piperidine-2-carboxylate
CID 115280064
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 119434426
cis-(2,4-dichlorophenyl)methyl (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 2376302
ethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate
CID 117009999
ethyl (2S,4R)-1-[(3,4-dichlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 110191700
2-(2,4-dichlorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone
CID 116749468
1-[2-(2,4-dichlorophenyl)acetyl]azepane-2-carboxylic acid
CID 64558807
ethyl 2-[(2,4-dichlorophenyl)methylamino]acetate
CID 60680818

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,4-dichlorophenyl)acetyl]-4-methylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-(2,4-dichlorophenyl)acetyl]-4-methylpyrrolidine-2-carboxylate (CID 21469664) is ethyl 1-[2-(2,4-dichlorophenyl)acetyl]-4-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,4-dichlorophenyl)acetyl]-4-methylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,4-dichlorophenyl)acetyl]-4-methylpyrrolidine-2-carboxylate is CCOC(=O)C1CC(C)CN1C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 1-[2-(2,4-dichlorophenyl)acetyl]-4-methylpyrrolidine-2-carboxylate?
The InChIKey is CFURHFMNTUKFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO3/c1-3-22-16(21)14-6-10(2)9-19(14)15(20)7-11-4-5-12(17)8-13(11)18/h4-5,8,10,14H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 1-[2-(2,4-dichlorophenyl)acetyl]-4-methylpyrrolidine-2-carboxylate?
ethyl 1-[2-(2,4-dichlorophenyl)acetyl]-4-methylpyrrolidine-2-carboxylate has a molecular weight of 344.24 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,4-dichlorophenyl)acetyl]-4-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 21469664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).