2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid

C16H19FO4 — CID 103974834

IUPAC2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid
SMILESCCOC(=O)C(CC1CCC1)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C16H19FO4/c1-2-21-15(20)16(14(18)19,10-11-4-3-5-11)12-6-8-13(17)9-7-12/h6-9,11H,2-5,10H2,1H3,(H,18,19)
InChIKeyVKDMZIIKMLHHKI-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.90
Rot. Bonds6

About 2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid

2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid (PubChem CID 103974834) has the molecular formula C16H19FO4 and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid
PubChem CID103974834
Molecular FormulaC16H19FO4
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Name2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid
SMILESCCOC(=O)C(CC1CCC1)(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C16H19FO4/c1-2-21-15(20)16(14(18)19,10-11-4-3-5-11)12-6-8-13(17)9-7-12/h6-9,11H,2-5,10H2,1H3,(H,18,19)
InChIKeyVKDMZIIKMLHHKI-UHFFFAOYSA-N
XLogP2.90
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.90
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-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpentanoic acid
CID 103974807
2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpent-4-enoic acid
CID 103974832
2-ethoxycarbonyl-2-(4-fluorophenyl)-4,5-dihydroxypentanoic acid
CID 103974815
diethyl 2-(4-fluorophenyl)-2-prop-2-enylpropanedioate
CID 103973170
ethyl 2-(aminomethyl)-3-cyclobutyl-2-(3-fluorophenyl)propanoate
CID 106490301
ethyl 2-(aminomethyl)-3-cyclopentyl-2-(3-fluorophenyl)propanoate
CID 106490266
2-(4-bromophenyl)-2-ethoxycarbonyl-4-hydroxybutanoic acid
CID 103975020
ethyl 2-(aminomethyl)-3-cyclopropyl-2-(3,5-difluorophenyl)propanoate
CID 106490318
1-cyclohexyl-2-(4-fluorophenyl)propan-2-amine
CID 62621993
2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid
CID 103974066
3-amino-2-cyclobutyl-2-(4-fluorophenyl)propanoic acid
CID 106490917
ethyl 2-(4-fluorophenyl)-2-(propan-2-ylamino)butanoate
CID 60786506

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid?
The IUPAC name of 2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid (CID 103974834) is 2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid.
What is the SMILES notation for 2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid?
The canonical SMILES for 2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid is CCOC(=O)C(CC1CCC1)(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid?
The InChIKey is VKDMZIIKMLHHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FO4/c1-2-21-15(20)16(14(18)19,10-11-4-3-5-11)12-6-8-13(17)9-7-12/h6-9,11H,2-5,10H2,1H3,(H,18,19).
What are the key properties of 2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid?
2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid has a molecular weight of 294.32 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-3-ethoxy-2-(4-fluorophenyl)-3-oxopropanoic acid is sourced from PubChem (CID 103974834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).