2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid

C14H17FO6 — CID 103974815

IUPAC2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid
SMILESCCOC(=O)C(CC(O)CO)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H17FO6/c1-2-21-13(20)14(12(18)19,7-11(17)8-16)9-3-5-10(15)6-4-9/h3-6,11,16-17H,2,7-8H2,1H3,(H,18,19)
InChIKeyUGYZUOBTPOFVDJ-UHFFFAOYSA-N
MW300.28 g/mol
LogP0.45
Rot. Bonds7

About 2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid

2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid (PubChem CID 103974815) has the molecular formula C14H17FO6 and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid
PubChem CID103974815
Molecular FormulaC14H17FO6
Molecular Weight300.28 g/mol
Exact Mass300.10
IUPAC Name2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid
SMILESCCOC(=O)C(CC(O)CO)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H17FO6/c1-2-21-13(20)14(12(18)19,7-11(17)8-16)9-3-5-10(15)6-4-9/h3-6,11,16-17H,2,7-8H2,1H3,(H,18,19)
InChIKeyUGYZUOBTPOFVDJ-UHFFFAOYSA-N
XLogP0.45
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpentanoic acid
CID 103974807
2-ethoxycarbonyl-4,5-dihydroxy-2-(3-methylphenyl)pentanoic acid
CID 103974849
2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid
CID 103974832
2-ethoxycarbonyl-4-hydroxy-2-phenylpentanoic acid
CID 113360489
2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid
CID 103974834
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974743
diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate
CID 103973170
2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
CID 103975020
2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid
CID 103974974
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
ethyl 2-(butan-2-ylamino)-2-(4-fluorophenyl)propanoate
CID 54907921
2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103975040

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid (CID 103974815) is 2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid is CCOC(=O)C(CC(O)CO)(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid?
The InChIKey is UGYZUOBTPOFVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO6/c1-2-21-13(20)14(12(18)19,7-11(17)8-16)9-3-5-10(15)6-4-9/h3-6,11,16-17H,2,7-8H2,1H3,(H,18,19).
What are the key properties of 2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid?
2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid has a molecular weight of 300.28 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid is sourced from PubChem (CID 103974815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).