1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C15H18Cl2N2O3S — CID 122009024

IUPAC1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCCSCc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C15H18Cl2N2O3S/c16-12-2-1-11(13(17)7-12)9-23-6-4-18-15(22)19-5-3-10(8-19)14(20)21/h1-2,7,10H,3-6,8-9H2,(H,18,22)(H,20,21)
InChIKeyLPPVJJYTZQRZBS-UHFFFAOYSA-N
MW377.29 g/mol
LogP3.34
Rot. Bonds6

About 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122009024) has the molecular formula C15H18Cl2N2O3S and a molecular weight of 377.29 g/mol. Its IUPAC name is 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122009024
Molecular FormulaC15H18Cl2N2O3S
Molecular Weight377.29 g/mol
Exact Mass376.04
IUPAC Name1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCCSCc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C15H18Cl2N2O3S/c16-12-2-1-11(13(17)7-12)9-23-6-4-18-15(22)19-5-3-10(8-19)14(20)21/h1-2,7,10H,3-6,8-9H2,(H,18,22)(H,20,21)
InChIKeyLPPVJJYTZQRZBS-UHFFFAOYSA-N
XLogP3.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119354855
1-[3-(2,4-dichlorophenyl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122004839
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]cyclopentanecarboxamide
CID 100621291
1-cyclohexyl-3-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]urea
CID 100744347
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 91647284
1-[(3,4-dichlorophenyl)methyl]-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43922594
(3S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125042724
methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 94038330
1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122007640
1-[2-(3-chloro-4-fluorophenoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122016057
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-1-(dimethylsulfamoyl)piperidine-3-carboxamide
CID 132613319
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119561173

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122009024) is 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)NCCSCc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LPPVJJYTZQRZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3S/c16-12-2-1-11(13(17)7-12)9-23-6-4-18-15(22)19-5-3-10(8-19)14(20)21/h1-2,7,10H,3-6,8-9H2,(H,18,22)(H,20,21).
What are the key properties of 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 377.29 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122009024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).