3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid

C13H13Cl3N2O3 — CID 63145650

IUPAC3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)C1
InChIInChI=1S/C13H13Cl3N2O3/c1-13(11(19)20)2-3-18(6-13)12(21)17-10-8(15)4-7(14)5-9(10)16/h4-5H,2-3,6H2,1H3,(H,17,21)(H,19,20)
InChIKeyZBHGRKSWQLQWLC-UHFFFAOYSA-N
MW351.62 g/mol
LogP3.98
Rot. Bonds2

About 3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63145650) has the molecular formula C13H13Cl3N2O3 and a molecular weight of 351.62 g/mol. Its IUPAC name is 3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID63145650
Molecular FormulaC13H13Cl3N2O3
Molecular Weight351.62 g/mol
Exact Mass350.00
IUPAC Name3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)C1
InChIInChI=1S/C13H13Cl3N2O3/c1-13(11(19)20)2-3-18(6-13)12(21)17-10-8(15)4-7(14)5-9(10)16/h4-5H,2-3,6H2,1H3,(H,17,21)(H,19,20)
InChIKeyZBHGRKSWQLQWLC-UHFFFAOYSA-N
XLogP3.98
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.62
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122078627
1-[(2-bromo-4-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81281422
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81280174
1-[(2,4-dichlorophenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123416
1-(3,5-dichloro-2-iodobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146347
1-[(2-bromo-4,6-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149175
1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089952
1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088694
1-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149532
1-[[2-chloro-3-(difluoromethyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089782
1-[(2-ethyl-6-methylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63145953

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 63145650) is 3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)C1.
What is the InChIKey of 3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZBHGRKSWQLQWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2O3/c1-13(11(19)20)2-3-18(6-13)12(21)17-10-8(15)4-7(14)5-9(10)16/h4-5H,2-3,6H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 351.62 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63145650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).