diethyl 4-fluoro-2,2,4-trimethylcyclopentane-1,1-dicarboxylate

C14H23FO4 — CID 154713324

IUPACdiethyl 4-fluoro-2,2,4-trimethylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)(F)CC1(C)C
InChIInChI=1S/C14H23FO4/c1-6-18-10(16)14(11(17)19-7-2)9-13(5,15)8-12(14,3)4/h6-9H2,1-5H3
InChIKeyYMPFWINSXGHWOQ-UHFFFAOYSA-N
MW274.33 g/mol
LogP2.65
Rot. Bonds4

About diethyl 4-fluoro-2,2,4-trimethylcyclopentane-1,1-dicarboxylate

diethyl 4-fluoro-2,2,4-trimethylcyclopentane-1,1-dicarboxylate (PubChem CID 154713324) has the molecular formula C14H23FO4 and a molecular weight of 274.33 g/mol. Its IUPAC name is diethyl 4-fluoro-2,2,4-trimethylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-fluoro-2,2,4-trimethylcyclopentane-1,1-dicarboxylate
PubChem CID154713324
Molecular FormulaC14H23FO4
Molecular Weight274.33 g/mol
Exact Mass274.16
IUPAC Namediethyl 4-fluoro-2,2,4-trimethylcyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)(F)CC1(C)C
InChIInChI=1S/C14H23FO4/c1-6-18-10(16)14(11(17)19-7-2)9-13(5,15)8-12(14,3)4/h6-9H2,1-5H3
InChIKeyYMPFWINSXGHWOQ-UHFFFAOYSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-Diethyl 2-cyclopentylpropanedioate
CID 249269
Dimethyl 2-methylcyclopentane-1,1-dicarboxylate
CID 14961122
Dimethyl 3,4-dimethylcyclopentane-1,1-dicarboxylate
CID 54020221
Diethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate
CID 154714208
Diethyl 3-fluoro-3-methylcyclopentane-1,1-dicarboxylate
CID 154714218
Diethyl 4-fluoro-2,4-dimethylcyclopentane-1,1-dicarboxylate
CID 154714831
3-[2-(Fluoromethyl)-4,4-bis(methoxycarbonyl)cyclopentyl]propanoic acid
CID 154714874
Diethyl 3,4-bis(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
CID 162400950
Diethyl 3-(iodomethyl)-4-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)cyclopentane-1,1-dicarboxylate
CID 162402155
Diethyl 2-cyclopentyl-2-ethylmalonate
CID 57267306
Diethyl 2-cyclopentyl-2-methylmalonate
CID 68012188
cis-ethyl (1R,3S)-1,2,2-trimethyl-3-(trifluoromethyl)cyclopentane-1-carboxylate
CID 15385732

Frequently Asked Questions

What is the IUPAC name of diethyl 4-fluoro-2,2,4-trimethylcyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 4-fluoro-2,2,4-trimethylcyclopentane-1,1-dicarboxylate (CID 154713324) is diethyl 4-fluoro-2,2,4-trimethylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 4-fluoro-2,2,4-trimethylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 4-fluoro-2,2,4-trimethylcyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C)(F)CC1(C)C.
What is the InChIKey of diethyl 4-fluoro-2,2,4-trimethylcyclopentane-1,1-dicarboxylate?
The InChIKey is YMPFWINSXGHWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO4/c1-6-18-10(16)14(11(17)19-7-2)9-13(5,15)8-12(14,3)4/h6-9H2,1-5H3.
What are the key properties of diethyl 4-fluoro-2,2,4-trimethylcyclopentane-1,1-dicarboxylate?
diethyl 4-fluoro-2,2,4-trimethylcyclopentane-1,1-dicarboxylate has a molecular weight of 274.33 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-fluoro-2,2,4-trimethylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 154713324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).