diethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate

C18H29FO5 — CID 154714208

IUPACdiethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(CCC(C)=O)C(C(C)(C)F)C1
InChIInChI=1S/C18H29FO5/c1-6-23-15(21)18(16(22)24-7-2)10-13(9-8-12(3)20)14(11-18)17(4,5)19/h13-14H,6-11H2,1-5H3
InChIKeyYBDKKKYILNLXKG-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.24
Rot. Bonds8

About diethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate

diethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate (PubChem CID 154714208) has the molecular formula C18H29FO5 and a molecular weight of 344.42 g/mol. Its IUPAC name is diethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate
PubChem CID154714208
Molecular FormulaC18H29FO5
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Namediethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(CCC(C)=O)C(C(C)(C)F)C1
InChIInChI=1S/C18H29FO5/c1-6-23-15(21)18(16(22)24-7-2)10-13(9-8-12(3)20)14(11-18)17(4,5)19/h13-14H,6-11H2,1-5H3
InChIKeyYBDKKKYILNLXKG-UHFFFAOYSA-N
XLogP3.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate (CID 154714208) is diethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(CCC(C)=O)C(C(C)(C)F)C1.
What is the InChIKey of diethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is YBDKKKYILNLXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FO5/c1-6-23-15(21)18(16(22)24-7-2)10-13(9-8-12(3)20)14(11-18)17(4,5)19/h13-14H,6-11H2,1-5H3.
What are the key properties of diethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate?
diethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 344.42 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(2-fluoropropan-2-yl)-4-(3-oxobutyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 154714208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).