tert-butyl 4-(2-fluoro-2-methylcyclopropyl)-3-oxobutanoate

C12H19FO3 — CID 178053920

IUPACtert-butyl 4-(2-fluoro-2-methylcyclopropyl)-3-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(=O)CC1CC1(C)F
InChIInChI=1S/C12H19FO3/c1-11(2,3)16-10(15)6-9(14)5-8-7-12(8,4)13/h8H,5-7H2,1-4H3
InChIKeyJJBZBKQLMRHPCU-UHFFFAOYSA-N
MW230.28 g/mol
LogP2.43
Rot. Bonds4

About tert-butyl 4-(2-fluoro-2-methylcyclopropyl)-3-oxobutanoate

tert-butyl 4-(2-fluoro-2-methylcyclopropyl)-3-oxobutanoate (PubChem CID 178053920) has the molecular formula C12H19FO3 and a molecular weight of 230.28 g/mol. Its IUPAC name is tert-butyl 4-(2-fluoro-2-methylcyclopropyl)-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(2-fluoro-2-methylcyclopropyl)-3-oxobutanoate
PubChem CID178053920
Molecular FormulaC12H19FO3
Molecular Weight230.28 g/mol
Exact Mass230.13
IUPAC Nametert-butyl 4-(2-fluoro-2-methylcyclopropyl)-3-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(=O)CC1CC1(C)F
InChIInChI=1S/C12H19FO3/c1-11(2,3)16-10(15)6-9(14)5-8-7-12(8,4)13/h8H,5-7H2,1-4H3
InChIKeyJJBZBKQLMRHPCU-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(2-fluoro-2-methylcyclopropyl)-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-acetyloctanoate
CID 121790
Heptanoic acid, 2-acetyl-, ethyl ester
CID 91162
Ethyl 2-acetylnonanoate
CID 98975
Ethyl 2-acetyldecanoate
CID 91163
ethyl (5R)-5-methyl-3-oxooctanoate
CID 11651332
Tert-butyl 3-(2-methylcyclopropyl)-3-oxopropanoate
CID 54050780
tert-butyl (1R)-1-fluoro-2-oxocyclohexane-1-carboxylate
CID 101215161
Tert-butyl 1-fluoro-2-oxocyclohexane-1-carboxylate
CID 12165759
Cyclododecanecarboxylic acid, 2-oxo-, ethyl ester
CID 4463978
tert-Butyl b-oxo-cyclohexanepropanoate
CID 14315994
Ethyl 2-acetyl-4-cyclopropyl-4-oxobutanoate
CID 137698583
tert-butyl (1S)-1-fluoro-2-oxocyclohexane-1-carboxylate
CID 101772171

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-fluoro-2-methylcyclopropyl)-3-oxobutanoate?
The IUPAC name of tert-butyl 4-(2-fluoro-2-methylcyclopropyl)-3-oxobutanoate (CID 178053920) is tert-butyl 4-(2-fluoro-2-methylcyclopropyl)-3-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(2-fluoro-2-methylcyclopropyl)-3-oxobutanoate?
The canonical SMILES for tert-butyl 4-(2-fluoro-2-methylcyclopropyl)-3-oxobutanoate is CC(C)(C)OC(=O)CC(=O)CC1CC1(C)F.
What is the InChIKey of tert-butyl 4-(2-fluoro-2-methylcyclopropyl)-3-oxobutanoate?
The InChIKey is JJBZBKQLMRHPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO3/c1-11(2,3)16-10(15)6-9(14)5-8-7-12(8,4)13/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 4-(2-fluoro-2-methylcyclopropyl)-3-oxobutanoate?
tert-butyl 4-(2-fluoro-2-methylcyclopropyl)-3-oxobutanoate has a molecular weight of 230.28 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-fluoro-2-methylcyclopropyl)-3-oxobutanoate is sourced from PubChem (CID 178053920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).