1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid

C13H13BrCl2N2O3 — CID 79376609

IUPAC1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)Nc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C13H13BrCl2N2O3/c1-6-8(12(19)20)2-3-18(6)13(21)17-11-9(15)4-7(14)5-10(11)16/h4-6,8H,2-3H2,1H3,(H,17,21)(H,19,20)
InChIKeyAXSYEXFXLBASGW-UHFFFAOYSA-N
MW396.07 g/mol
LogP4.08
Rot. Bonds2

About 1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid

1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79376609) has the molecular formula C13H13BrCl2N2O3 and a molecular weight of 396.07 g/mol. Its IUPAC name is 1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79376609
Molecular FormulaC13H13BrCl2N2O3
Molecular Weight396.07 g/mol
Exact Mass393.95
IUPAC Name1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)Nc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C13H13BrCl2N2O3/c1-6-8(12(19)20)2-3-18(6)13(21)17-11-9(15)4-7(14)5-10(11)16/h4-6,8H,2-3H2,1H3,(H,17,21)(H,19,20)
InChIKeyAXSYEXFXLBASGW-UHFFFAOYSA-N
XLogP4.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.07
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922849
1-[(2,6-dichloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79376574
2-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 60942132
(1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962097
2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64816884
1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79363706
1-[(3-fluorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79363795
3,5-dichloro-4-[(2-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 82812003
1-[(2-chlorophenyl)methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79382598
1-[(2-fluoro-4-methylphenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79383497
N-(4-bromo-2,6-dichlorophenyl)acetamide
CID 12622270
1-(3,4-dichlorobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364499

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79376609) is 1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)Nc1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is AXSYEXFXLBASGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrCl2N2O3/c1-6-8(12(19)20)2-3-18(6)13(21)17-11-9(15)4-7(14)5-10(11)16/h4-6,8H,2-3H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 396.07 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79376609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).