1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

C13H15BrN2O3 — CID 82766636

IUPAC1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(Br)c(NC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C13H15BrN2O3/c1-8-2-3-10(14)11(6-8)15-13(19)16-5-4-9(7-16)12(17)18/h2-3,6,9H,4-5,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyLQPMKVZIMGEPEF-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.70
Rot. Bonds2

About 1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid

1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 82766636) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID82766636
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(Br)c(NC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C13H15BrN2O3/c1-8-2-3-10(14)11(6-8)15-13(19)16-5-4-9(7-16)12(17)18/h2-3,6,9H,4-5,7H2,1H3,(H,15,19)(H,17,18)
InChIKeyLQPMKVZIMGEPEF-UHFFFAOYSA-N
XLogP2.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-dibromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 61468314
1-[(4-bromo-2,6-dimethylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030508
1-[(2-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318513
1-[(4-bromo-2-methylnaphthalen-1-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122087002
1-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122087409
tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 166607251
(3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120967
1-[(3-iodo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122093344
1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122095072
1-[[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122088889
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166
1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074107

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 82766636) is 1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is Cc1ccc(Br)c(NC(=O)N2CCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LQPMKVZIMGEPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8-2-3-10(14)11(6-8)15-13(19)16-5-4-9(7-16)12(17)18/h2-3,6,9H,4-5,7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 327.18 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82766636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).