(2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C13H15BrFN3O3 — CID 122439729

IUPAC(2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCc1cc(Br)cc(N(C)C(=O)[C@@H]2C[C@@H](F)CN2C(=O)O)n1
InChIInChI=1S/C13H15BrFN3O3/c1-7-3-8(14)4-11(16-7)17(2)12(19)10-5-9(15)6-18(10)13(20)21/h3-4,9-10H,5-6H2,1-2H3,(H,20,21)/t9-,10+/m1/s1
InChIKeyZVAVXMBEVGKEPS-ZJUUUORDSA-N
MW360.18 g/mol
LogP2.21
Rot. Bonds2

About (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 122439729) has the molecular formula C13H15BrFN3O3 and a molecular weight of 360.18 g/mol. Its IUPAC name is (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID122439729
Molecular FormulaC13H15BrFN3O3
Molecular Weight360.18 g/mol
Exact Mass359.03
IUPAC Name(2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCc1cc(Br)cc(N(C)C(=O)[C@@H]2C[C@@H](F)CN2C(=O)O)n1
InChIInChI=1S/C13H15BrFN3O3/c1-7-3-8(14)4-11(16-7)17(2)12(19)10-5-9(15)6-18(10)13(20)21/h3-4,9-10H,5-6H2,1-2H3,(H,20,21)/t9-,10+/m1/s1
InChIKeyZVAVXMBEVGKEPS-ZJUUUORDSA-N
XLogP2.21
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 122439729) is (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is Cc1cc(Br)cc(N(C)C(=O)[C@@H]2C[C@@H](F)CN2C(=O)O)n1.
What is the InChIKey of (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is ZVAVXMBEVGKEPS-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H15BrFN3O3/c1-7-3-8(14)4-11(16-7)17(2)12(19)10-5-9(15)6-18(10)13(20)21/h3-4,9-10H,5-6H2,1-2H3,(H,20,21)/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 360.18 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(4-bromo-6-methyl-2-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122439729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).