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

C14H15Cl2NO3 — CID 57437564

IUPACethyl 4-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(Cc2ccc(Cl)c(Cl)c2)C(=O)N1
InChIInChI=1S/C14H15Cl2NO3/c1-2-20-14(19)12-7-9(13(18)17-12)5-8-3-4-10(15)11(16)6-8/h3-4,6,9,12H,2,5,7H2,1H3,(H,17,18)
InChIKeyCBFKBZHQIIZLHS-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.60
Rot. Bonds4

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

ethyl 4-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 57437564) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is ethyl 4-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID57437564
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Nameethyl 4-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(Cc2ccc(Cl)c(Cl)c2)C(=O)N1
InChIInChI=1S/C14H15Cl2NO3/c1-2-20-14(19)12-7-9(13(18)17-12)5-8-3-4-10(15)11(16)6-8/h3-4,6,9,12H,2,5,7H2,1H3,(H,17,18)
InChIKeyCBFKBZHQIIZLHS-UHFFFAOYSA-N
XLogP2.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 158750029
methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate
CID 67460134
ethyl 5-(3,4-dichlorophenyl)-4-oxopentanoate
CID 63901312
tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate
CID 14504091
ethyl 3-(3,4-dichlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
CID 2765443
ethyl 4-[(3,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
CID 78507919
4-benzyl-5-oxopyrrolidine-2-carboxylic acid
CID 14504092
ethyl (2S)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 95990402
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
ethyl 6-[2-(2,5-dichloroanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylate
CID 17190509
ethyl (1R,5R)-1-(3,4-dichlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59180290
diethyl 2-[(3,4-dichlorophenyl)methyl]-2-methylpropanedioate
CID 103972592

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl 4-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 57437564) is ethyl 4-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 4-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 4-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is CCOC(=O)C1CC(Cc2ccc(Cl)c(Cl)c2)C(=O)N1.
What is the InChIKey of ethyl 4-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is CBFKBZHQIIZLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-2-20-14(19)12-7-9(13(18)17-12)5-8-3-4-10(15)11(16)6-8/h3-4,6,9,12H,2,5,7H2,1H3,(H,17,18).
What are the key properties of ethyl 4-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
ethyl 4-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 316.18 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 57437564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).