3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid

C21H22FNO4 — CID 134133992

IUPAC3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCc2cc(-c3cc(OC4CCC4)cnc3F)ccc2O1
InChIInChI=1S/C21H22FNO4/c22-21-18(11-17(12-23-21)26-15-2-1-3-15)13-5-8-19-14(10-13)4-6-16(27-19)7-9-20(24)25/h5,8,10-12,15-16H,1-4,6-7,9H2,(H,24,25)/t16-/m1/s1
InChIKeyHGDFRNBNPYHIOH-MRXNPFEDSA-N
MW371.41 g/mol
LogP4.38
Rot. Bonds6

About 3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid

3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (PubChem CID 134133992) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is 3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
PubChem CID134133992
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Name3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
SMILESO=C(O)CC[C@H]1CCc2cc(-c3cc(OC4CCC4)cnc3F)ccc2O1
InChIInChI=1S/C21H22FNO4/c22-21-18(11-17(12-23-21)26-15-2-1-3-15)13-5-8-19-14(10-13)4-6-16(27-19)7-9-20(24)25/h5,8,10-12,15-16H,1-4,6-7,9H2,(H,24,25)/t16-/m1/s1
InChIKeyHGDFRNBNPYHIOH-MRXNPFEDSA-N
XLogP4.38
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid (CID 134133992) is 3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is O=C(O)CC[C@H]1CCc2cc(-c3cc(OC4CCC4)cnc3F)ccc2O1.
What is the InChIKey of 3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
The InChIKey is HGDFRNBNPYHIOH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22FNO4/c22-21-18(11-17(12-23-21)26-15-2-1-3-15)13-5-8-19-14(10-13)4-6-16(27-19)7-9-20(24)25/h5,8,10-12,15-16H,1-4,6-7,9H2,(H,24,25)/t16-/m1/s1.
What are the key properties of 3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid?
3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid has a molecular weight of 371.41 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-6-(5-cyclobutyloxy-2-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid is sourced from PubChem (CID 134133992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).