2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C14H17BrFNO4 — CID 162411995

IUPAC2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CC(Cc1nc(F)ccc1Br)C(=O)O
InChIInChI=1S/C14H17BrFNO4/c1-14(2,3)21-12(18)7-8(13(19)20)6-10-9(15)4-5-11(16)17-10/h4-5,8H,6-7H2,1-3H3,(H,19,20)
InChIKeyMOICQZITQLGWEX-UHFFFAOYSA-N
MW362.20 g/mol
LogP2.96
Rot. Bonds5

About 2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 162411995) has the molecular formula C14H17BrFNO4 and a molecular weight of 362.20 g/mol. Its IUPAC name is 2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID162411995
Molecular FormulaC14H17BrFNO4
Molecular Weight362.20 g/mol
Exact Mass361.03
IUPAC Name2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)CC(Cc1nc(F)ccc1Br)C(=O)O
InChIInChI=1S/C14H17BrFNO4/c1-14(2,3)21-12(18)7-8(13(19)20)6-10-9(15)4-5-11(16)17-10/h4-5,8H,6-7H2,1-3H3,(H,19,20)
InChIKeyMOICQZITQLGWEX-UHFFFAOYSA-N
XLogP2.96
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
(2S)-2-[(4-chloro-2-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58222058
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1,2,4,5-tetrazin-3-ylmethyl)butanoic acid
CID 158930446
4-[(2-methylpropan-2-yl)oxy]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxobutanoic acid
CID 67209286
(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(2,3,5-trifluorophenyl)methyl]butanoic acid
CID 167414677
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
(2R)-2-[(1-methyl-6-oxo-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 146596499
(2R)-4-[(2-methylpropan-2-yl)oxy]-2-[(1-oxidopyridin-1-ium-2-yl)methyl]-4-oxobutanoic acid
CID 146584073
(2R)-2-[(2-isocyanophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 167414774
(2R)-2-[(3-fluorophenoxy)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 159677204
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 162411995) is 2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)CC(Cc1nc(F)ccc1Br)C(=O)O.
What is the InChIKey of 2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is MOICQZITQLGWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO4/c1-14(2,3)21-12(18)7-8(13(19)20)6-10-9(15)4-5-11(16)17-10/h4-5,8H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 362.20 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-6-fluoro-2-pyridinyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 162411995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).