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

C12H13BrFN3O3 — CID 118008538

IUPAC(2S,4R)-2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(NCc1ccnc(Br)c1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H13BrFN3O3/c13-10-3-7(1-2-15-10)5-16-11(18)9-4-8(14)6-17(9)12(19)20/h1-3,8-9H,4-6H2,(H,16,18)(H,19,20)/t8-,9+/m1/s1
InChIKeyZFIOAKWYUSXWQK-BDAKNGLRSA-N
MW346.16 g/mol
LogP1.55
Rot. Bonds3

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

(2S,4R)-2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 118008538) has the molecular formula C12H13BrFN3O3 and a molecular weight of 346.16 g/mol. Its IUPAC name is (2S,4R)-2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID118008538
Molecular FormulaC12H13BrFN3O3
Molecular Weight346.16 g/mol
Exact Mass345.01
IUPAC Name(2S,4R)-2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(NCc1ccnc(Br)c1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H13BrFN3O3/c13-10-3-7(1-2-15-10)5-16-11(18)9-4-8(14)6-17(9)12(19)20/h1-3,8-9H,4-6H2,(H,16,18)(H,19,20)/t8-,9+/m1/s1
InChIKeyZFIOAKWYUSXWQK-BDAKNGLRSA-N
XLogP1.55
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 51.55
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-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 118008538) is (2S,4R)-2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is O=C(NCc1ccnc(Br)c1)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is ZFIOAKWYUSXWQK-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H13BrFN3O3/c13-10-3-7(1-2-15-10)5-16-11(18)9-4-8(14)6-17(9)12(19)20/h1-3,8-9H,4-6H2,(H,16,18)(H,19,20)/t8-,9+/m1/s1.
What are the key properties of (2S,4R)-2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 346.16 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118008538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).