(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C12H13BrFN3O3 — CID 126618327

IUPAC(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H13BrFN3O3/c1-6-2-3-9(13)15-10(6)16-11(18)8-4-7(14)5-17(8)12(19)20/h2-3,7-8H,4-5H2,1H3,(H,19,20)(H,15,16,18)/t7-,8+/m1/s1
InChIKeyAXAJDVHBVFCHIL-SFYZADRCSA-N
MW346.16 g/mol
LogP2.18
Rot. Bonds2

About (2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 126618327) has the molecular formula C12H13BrFN3O3 and a molecular weight of 346.16 g/mol. Its IUPAC name is (2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID126618327
Molecular FormulaC12H13BrFN3O3
Molecular Weight346.16 g/mol
Exact Mass345.01
IUPAC Name(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H13BrFN3O3/c1-6-2-3-9(13)15-10(6)16-11(18)8-4-7(14)5-17(8)12(19)20/h2-3,7-8H,4-5H2,1H3,(H,19,20)(H,15,16,18)/t7-,8+/m1/s1
InChIKeyAXAJDVHBVFCHIL-SFYZADRCSA-N
XLogP2.18
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 126618327) is (2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is AXAJDVHBVFCHIL-SFYZADRCSA-N. The full InChI is InChI=1S/C12H13BrFN3O3/c1-6-2-3-9(13)15-10(6)16-11(18)8-4-7(14)5-17(8)12(19)20/h2-3,7-8H,4-5H2,1H3,(H,19,20)(H,15,16,18)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 346.16 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126618327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).