methyl 5-(4-chlorophenyl)-2-fluoro-4,6-dioxo-5-azaspiro[2.4]heptane-2-carboxylate

C14H11ClFNO4 — CID 12025203

IUPACmethyl 5-(4-chlorophenyl)-2-fluoro-4,6-dioxo-5-azaspiro[2.4]heptane-2-carboxylate
SMILESCOC(=O)C1(F)CC12CC(=O)N(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C14H11ClFNO4/c1-21-12(20)14(16)7-13(14)6-10(18)17(11(13)19)9-4-2-8(15)3-5-9/h2-5H,6-7H2,1H3
InChIKeyFYVGBVFZTREBGQ-UHFFFAOYSA-N
MW311.70 g/mol
LogP1.87
Rot. Bonds2

About methyl 5-(4-chlorophenyl)-2-fluoro-4,6-dioxo-5-azaspiro[2.4]heptane-2-carboxylate

methyl 5-(4-chlorophenyl)-2-fluoro-4,6-dioxo-5-azaspiro[2.4]heptane-2-carboxylate (PubChem CID 12025203) has the molecular formula C14H11ClFNO4 and a molecular weight of 311.70 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-2-fluoro-4,6-dioxo-5-azaspiro[2.4]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-2-fluoro-4,6-dioxo-5-azaspiro[2.4]heptane-2-carboxylate
PubChem CID12025203
Molecular FormulaC14H11ClFNO4
Molecular Weight311.70 g/mol
Exact Mass311.04
IUPAC Namemethyl 5-(4-chlorophenyl)-2-fluoro-4,6-dioxo-5-azaspiro[2.4]heptane-2-carboxylate
SMILESCOC(=O)C1(F)CC12CC(=O)N(c1ccc(Cl)cc1)C2=O
InChIInChI=1S/C14H11ClFNO4/c1-21-12(20)14(16)7-13(14)6-10(18)17(11(13)19)9-4-2-8(15)3-5-9/h2-5H,6-7H2,1H3
InChIKeyFYVGBVFZTREBGQ-UHFFFAOYSA-N
XLogP1.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.70
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-chlorophenyl)-2-fluoro-4,6-dioxo-5-azaspiro[2.4]heptane-2-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-2-fluoro-4,6-dioxo-5-azaspiro[2.4]heptane-2-carboxylate (CID 12025203) is methyl 5-(4-chlorophenyl)-2-fluoro-4,6-dioxo-5-azaspiro[2.4]heptane-2-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-2-fluoro-4,6-dioxo-5-azaspiro[2.4]heptane-2-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-2-fluoro-4,6-dioxo-5-azaspiro[2.4]heptane-2-carboxylate is COC(=O)C1(F)CC12CC(=O)N(c1ccc(Cl)cc1)C2=O.
What is the InChIKey of methyl 5-(4-chlorophenyl)-2-fluoro-4,6-dioxo-5-azaspiro[2.4]heptane-2-carboxylate?
The InChIKey is FYVGBVFZTREBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO4/c1-21-12(20)14(16)7-13(14)6-10(18)17(11(13)19)9-4-2-8(15)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of methyl 5-(4-chlorophenyl)-2-fluoro-4,6-dioxo-5-azaspiro[2.4]heptane-2-carboxylate?
methyl 5-(4-chlorophenyl)-2-fluoro-4,6-dioxo-5-azaspiro[2.4]heptane-2-carboxylate has a molecular weight of 311.70 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-2-fluoro-4,6-dioxo-5-azaspiro[2.4]heptane-2-carboxylate is sourced from PubChem (CID 12025203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).