2-butan-2-yloxycarbonyl-2-(3-fluoro-4-nitrophenyl)-4-methylpentanoic acid

C17H22FNO6 — CID 68733798

IUPAC2-butan-2-yloxycarbonyl-2-(3-fluoro-4-nitrophenyl)-4-methylpentanoic acid
SMILESCCC(C)OC(=O)C(CC(C)C)(C(=O)O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C17H22FNO6/c1-5-11(4)25-16(22)17(15(20)21,9-10(2)3)12-6-7-14(19(23)24)13(18)8-12/h6-8,10-11H,5,9H2,1-4H3,(H,20,21)
InChIKeyKWJOIKSDMUZWDW-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.44
Rot. Bonds8

About 2-butan-2-yloxycarbonyl-2-(3-fluoro-4-nitrophenyl)-4-methylpentanoic acid

2-butan-2-yloxycarbonyl-2-(3-fluoro-4-nitrophenyl)-4-methylpentanoic acid (PubChem CID 68733798) has the molecular formula C17H22FNO6 and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-2-(3-fluoro-4-nitrophenyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-2-(3-fluoro-4-nitrophenyl)-4-methylpentanoic acid
PubChem CID68733798
Molecular FormulaC17H22FNO6
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name2-butan-2-yloxycarbonyl-2-(3-fluoro-4-nitrophenyl)-4-methylpentanoic acid
SMILESCCC(C)OC(=O)C(CC(C)C)(C(=O)O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C17H22FNO6/c1-5-11(4)25-16(22)17(15(20)21,9-10(2)3)12-6-7-14(19(23)24)13(18)8-12/h6-8,10-11H,5,9H2,1-4H3,(H,20,21)
InChIKeyKWJOIKSDMUZWDW-UHFFFAOYSA-N
XLogP3.44
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2934544
butan-2-yl 4-fluoro-3-nitrobenzoate
CID 63841473
2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid
CID 70575275
3-(3-fluoro-4-nitrophenoxy)butanoic acid
CID 115000279
pentan-2-yl 3-fluoro-4-nitrobenzoate
CID 113248861
2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid
CID 67354263
2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid;propane
CID 70575274
[(2R)-butan-2-yl] 2-[(R)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11862249
[(2S)-butan-2-yl] 2-[(S)-[2-nitro-4-(trifluoromethyl)phenyl]sulfinyl]acetate
CID 11888638
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
[(2S)-butan-2-yl] 2-(2-nitrophenyl)sulfanylacetate
CID 887305

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-2-(3-fluoro-4-nitrophenyl)-4-methylpentanoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-2-(3-fluoro-4-nitrophenyl)-4-methylpentanoic acid (CID 68733798) is 2-butan-2-yloxycarbonyl-2-(3-fluoro-4-nitrophenyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-2-(3-fluoro-4-nitrophenyl)-4-methylpentanoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-2-(3-fluoro-4-nitrophenyl)-4-methylpentanoic acid is CCC(C)OC(=O)C(CC(C)C)(C(=O)O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 2-butan-2-yloxycarbonyl-2-(3-fluoro-4-nitrophenyl)-4-methylpentanoic acid?
The InChIKey is KWJOIKSDMUZWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO6/c1-5-11(4)25-16(22)17(15(20)21,9-10(2)3)12-6-7-14(19(23)24)13(18)8-12/h6-8,10-11H,5,9H2,1-4H3,(H,20,21).
What are the key properties of 2-butan-2-yloxycarbonyl-2-(3-fluoro-4-nitrophenyl)-4-methylpentanoic acid?
2-butan-2-yloxycarbonyl-2-(3-fluoro-4-nitrophenyl)-4-methylpentanoic acid has a molecular weight of 355.36 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-2-(3-fluoro-4-nitrophenyl)-4-methylpentanoic acid is sourced from PubChem (CID 68733798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).