(2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid

C16H17BrFNO5 — CID 155414524

IUPAC(2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid
SMILESCCOC1CON=C1c1cc(Br)c(F)cc1O[C@H](C(=O)O)C1CC1
InChIInChI=1S/C16H17BrFNO5/c1-2-22-13-7-23-19-14(13)9-5-10(17)11(18)6-12(9)24-15(16(20)21)8-3-4-8/h5-6,8,13,15H,2-4,7H2,1H3,(H,20,21)/t13?,15-/m0/s1
InChIKeyQMHFXEHVOQAMMY-WUJWULDRSA-N
MW402.22 g/mol
LogP2.97
Rot. Bonds7

About (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid

(2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid (PubChem CID 155414524) has the molecular formula C16H17BrFNO5 and a molecular weight of 402.22 g/mol. Its IUPAC name is (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name(2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid
PubChem CID155414524
Molecular FormulaC16H17BrFNO5
Molecular Weight402.22 g/mol
Exact Mass401.03
IUPAC Name(2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid
SMILESCCOC1CON=C1c1cc(Br)c(F)cc1O[C@H](C(=O)O)C1CC1
InChIInChI=1S/C16H17BrFNO5/c1-2-22-13-7-23-19-14(13)9-5-10(17)11(18)6-12(9)24-15(16(20)21)8-3-4-8/h5-6,8,13,15H,2-4,7H2,1H3,(H,20,21)/t13?,15-/m0/s1
InChIKeyQMHFXEHVOQAMMY-WUJWULDRSA-N
XLogP2.97
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid?
The IUPAC name of (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid (CID 155414524) is (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid.
What is the SMILES notation for (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid?
The canonical SMILES for (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid is CCOC1CON=C1c1cc(Br)c(F)cc1O[C@H](C(=O)O)C1CC1.
What is the InChIKey of (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid?
The InChIKey is QMHFXEHVOQAMMY-WUJWULDRSA-N. The full InChI is InChI=1S/C16H17BrFNO5/c1-2-22-13-7-23-19-14(13)9-5-10(17)11(18)6-12(9)24-15(16(20)21)8-3-4-8/h5-6,8,13,15H,2-4,7H2,1H3,(H,20,21)/t13?,15-/m0/s1.
What are the key properties of (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid?
(2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid has a molecular weight of 402.22 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-bromo-2-(4-ethoxy-4,5-dihydro-1,2-oxazol-3-yl)-5-fluorophenoxy]-2-cyclopropylacetic acid is sourced from PubChem (CID 155414524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).