methyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate

C14H15Cl2NO3 — CID 168694167

IUPACmethyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C14H15Cl2NO3/c1-20-14(19)10-6-13(18)17(8-10)5-4-9-2-3-11(15)7-12(9)16/h2-3,7,10H,4-6,8H2,1H3
InChIKeyLLIMXXYUZTXHOP-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.56
Rot. Bonds4

About methyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate

methyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694167) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is methyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID168694167
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Namemethyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(CCc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C14H15Cl2NO3/c1-20-14(19)10-6-13(18)17(8-10)5-4-9-2-3-11(15)7-12(9)16/h2-3,7,10H,4-6,8H2,1H3
InChIKeyLLIMXXYUZTXHOP-UHFFFAOYSA-N
XLogP2.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,4-dichlorophenyl)ethyl]-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 113185877
1-[2-(2,4-dichlorophenyl)ethyl]-N-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113185893
1-[2-(2,4-dichlorophenyl)ethyl]-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113185915
1-[2-(2,5-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691364
4-(chloromethyl)-1-[2-(2,4-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168508293
methyl 1-[2-(2-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693497
1-butyl-N-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182019
methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 91664291
methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693211
methyl 1-[2-(3-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693910
methyl 1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidine-3-carboxylate
CID 168694190
methyl 1-(6-aminohexyl)-5-oxopyrrolidine-3-carboxylate
CID 168694101

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate (CID 168694167) is methyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(CCc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of methyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LLIMXXYUZTXHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-20-14(19)10-6-13(18)17(8-10)5-4-9-2-3-11(15)7-12(9)16/h2-3,7,10H,4-6,8H2,1H3.
What are the key properties of methyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate?
methyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 316.18 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).