2-butan-2-yloxycarbonyl-5-(2-fluorophenyl)pentanoic acid

C16H21FO4 — CID 70551445

IUPAC2-butan-2-yloxycarbonyl-5-(2-fluorophenyl)pentanoic acid
SMILESCCC(C)OC(=O)C(CCCc1ccccc1F)C(=O)O
InChIInChI=1S/C16H21FO4/c1-3-11(2)21-16(20)13(15(18)19)9-6-8-12-7-4-5-10-14(12)17/h4-5,7,10-11,13H,3,6,8-9H2,1-2H3,(H,18,19)
InChIKeyHXEXJKQVAVQGDH-UHFFFAOYSA-N
MW296.34 g/mol
LogP3.19
Rot. Bonds8

About 2-butan-2-yloxycarbonyl-5-(2-fluorophenyl)pentanoic acid

2-butan-2-yloxycarbonyl-5-(2-fluorophenyl)pentanoic acid (PubChem CID 70551445) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-5-(2-fluorophenyl)pentanoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-5-(2-fluorophenyl)pentanoic acid
PubChem CID70551445
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name2-butan-2-yloxycarbonyl-5-(2-fluorophenyl)pentanoic acid
SMILESCCC(C)OC(=O)C(CCCc1ccccc1F)C(=O)O
InChIInChI=1S/C16H21FO4/c1-3-11(2)21-16(20)13(15(18)19)9-6-8-12-7-4-5-10-14(12)17/h4-5,7,10-11,13H,3,6,8-9H2,1-2H3,(H,18,19)
InChIKeyHXEXJKQVAVQGDH-UHFFFAOYSA-N
XLogP3.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butan-2-yloxycarbonyl-7-phenylheptanoic acid
CID 70548779
2-butan-2-yloxycarbonyl-6-phenoxyhexanoic acid
CID 70556518
2-butan-2-yloxycarbonyl-5-(3-chlorophenyl)pentanoic acid
CID 70549431
2-amino-4-ethyl-7-(2-fluorophenyl)-2-methylheptanoic acid
CID 150762260
1-(4-chlorohexyl)-2-fluorobenzene
CID 64507075
2-[[2-(2-fluorophenyl)ethylamino]methyl]butanoic acid
CID 115250078
3-amino-7-(2-fluorophenyl)-2,5-dimethylheptanoic acid
CID 151795763
2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(2-fluorophenyl)pentanoic acid
CID 155171198
1-(4-chloroheptyl)-2-fluorobenzene
CID 64513555
N-(3-aminopropyl)-4-(2-fluorophenyl)-2-methylbutanamide;hydrochloride
CID 119405746
butan-2-yl 2-amino-2-phenylacetate;hydrochloride
CID 139951083
2-[(2-fluorophenyl)methyl]-5-methylhexanoic acid
CID 60793786

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-5-(2-fluorophenyl)pentanoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-5-(2-fluorophenyl)pentanoic acid (CID 70551445) is 2-butan-2-yloxycarbonyl-5-(2-fluorophenyl)pentanoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-5-(2-fluorophenyl)pentanoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-5-(2-fluorophenyl)pentanoic acid is CCC(C)OC(=O)C(CCCc1ccccc1F)C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-5-(2-fluorophenyl)pentanoic acid?
The InChIKey is HXEXJKQVAVQGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO4/c1-3-11(2)21-16(20)13(15(18)19)9-6-8-12-7-4-5-10-14(12)17/h4-5,7,10-11,13H,3,6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-butan-2-yloxycarbonyl-5-(2-fluorophenyl)pentanoic acid?
2-butan-2-yloxycarbonyl-5-(2-fluorophenyl)pentanoic acid has a molecular weight of 296.34 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-5-(2-fluorophenyl)pentanoic acid is sourced from PubChem (CID 70551445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).