(2S,4S)-4-fluoro-2-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid

C11H11F2IN2O3 — CID 146447791

IUPAC(2S,4S)-4-fluoro-2-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@@H](F)C[C@H]1COc1c(I)ccnc1F
InChIInChI=1S/C11H11F2IN2O3/c12-6-3-7(16(4-6)11(17)18)5-19-9-8(14)1-2-15-10(9)13/h1-2,6-7H,3-5H2,(H,17,18)/t6-,7-/m0/s1
InChIKeyNXYIQVOIBLXBRO-BQBZGAKWSA-N
MW384.12 g/mol
LogP2.29
Rot. Bonds3

About (2S,4S)-4-fluoro-2-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid

(2S,4S)-4-fluoro-2-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 146447791) has the molecular formula C11H11F2IN2O3 and a molecular weight of 384.12 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-2-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-2-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID146447791
Molecular FormulaC11H11F2IN2O3
Molecular Weight384.12 g/mol
Exact Mass383.98
IUPAC Name(2S,4S)-4-fluoro-2-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@@H](F)C[C@H]1COc1c(I)ccnc1F
InChIInChI=1S/C11H11F2IN2O3/c12-6-3-7(16(4-6)11(17)18)5-19-9-8(14)1-2-15-10(9)13/h1-2,6-7H,3-5H2,(H,17,18)/t6-,7-/m0/s1
InChIKeyNXYIQVOIBLXBRO-BQBZGAKWSA-N
XLogP2.29
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.12
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-2-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-4-fluoro-2-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid (CID 146447791) is (2S,4S)-4-fluoro-2-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-fluoro-2-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-4-fluoro-2-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid is O=C(O)N1C[C@@H](F)C[C@H]1COc1c(I)ccnc1F.
What is the InChIKey of (2S,4S)-4-fluoro-2-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is NXYIQVOIBLXBRO-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H11F2IN2O3/c12-6-3-7(16(4-6)11(17)18)5-19-9-8(14)1-2-15-10(9)13/h1-2,6-7H,3-5H2,(H,17,18)/t6-,7-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-2-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid?
(2S,4S)-4-fluoro-2-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 384.12 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-2-[(2-fluoro-4-iodo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146447791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).