1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C12H14BrN3O3 — CID 122088443

IUPAC1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccncc2Br)C1
InChIInChI=1S/C12H14BrN3O3/c1-12(10(17)18)3-5-16(7-12)11(19)15-9-2-4-14-6-8(9)13/h2,4,6H,3,5,7H2,1H3,(H,17,18)(H,14,15,19)
InChIKeyKIKOJHIJAHHYHK-UHFFFAOYSA-N
MW328.17 g/mol
LogP2.17
Rot. Bonds2

About 1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122088443) has the molecular formula C12H14BrN3O3 and a molecular weight of 328.17 g/mol. Its IUPAC name is 1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122088443
Molecular FormulaC12H14BrN3O3
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Name1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2ccncc2Br)C1
InChIInChI=1S/C12H14BrN3O3/c1-12(10(17)18)3-5-16(7-12)11(19)15-9-2-4-14-6-8(9)13/h2,4,6H,3,5,7H2,1H3,(H,17,18)(H,14,15,19)
InChIKeyKIKOJHIJAHHYHK-UHFFFAOYSA-N
XLogP2.17
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-bromo-4-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81281422
1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81280174
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091025
3-methyl-1-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122080073
1-[(2-bromo-4,6-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149175
1-[(2-tert-butylpyrazol-3-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122090412
1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 79767001
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
3-methyl-1-[(2-phenylpyrimidin-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076984
3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073838
1-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122090195

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122088443) is 1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2ccncc2Br)C1.
What is the InChIKey of 1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KIKOJHIJAHHYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3/c1-12(10(17)18)3-5-16(7-12)11(19)15-9-2-4-14-6-8(9)13/h2,4,6H,3,5,7H2,1H3,(H,17,18)(H,14,15,19).
What are the key properties of 1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 328.17 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122088443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).