methyl (4S)-2'-fluoro-3'-methyl-2-oxospiro[cyclohexane-4,1'-indene]-1-carboxylate

C17H17FO3 — CID 164853691

IUPACmethyl (4S)-2'-fluoro-3'-methyl-2-oxospiro[cyclohexane-4,1'-indene]-1-carboxylate
SMILESCOC(=O)C1CC[C@@]2(CC1=O)C(F)=C(C)c1ccccc12
InChIInChI=1S/C17H17FO3/c1-10-11-5-3-4-6-13(11)17(15(10)18)8-7-12(14(19)9-17)16(20)21-2/h3-6,12H,7-9H2,1-2H3/t12?,17-/m0/s1
InChIKeyPICNFOPHORSJIH-TYJDENFWSA-N
MW288.32 g/mol
LogP3.18
Rot. Bonds1

About methyl (4S)-2'-fluoro-3'-methyl-2-oxospiro[cyclohexane-4,1'-indene]-1-carboxylate

methyl (4S)-2'-fluoro-3'-methyl-2-oxospiro[cyclohexane-4,1'-indene]-1-carboxylate (PubChem CID 164853691) has the molecular formula C17H17FO3 and a molecular weight of 288.32 g/mol. Its IUPAC name is methyl (4S)-2'-fluoro-3'-methyl-2-oxospiro[cyclohexane-4,1'-indene]-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2'-fluoro-3'-methyl-2-oxospiro[cyclohexane-4,1'-indene]-1-carboxylate
PubChem CID164853691
Molecular FormulaC17H17FO3
Molecular Weight288.32 g/mol
Exact Mass288.12
IUPAC Namemethyl (4S)-2'-fluoro-3'-methyl-2-oxospiro[cyclohexane-4,1'-indene]-1-carboxylate
SMILESCOC(=O)C1CC[C@@]2(CC1=O)C(F)=C(C)c1ccccc12
InChIInChI=1S/C17H17FO3/c1-10-11-5-3-4-6-13(11)17(15(10)18)8-7-12(14(19)9-17)16(20)21-2/h3-6,12H,7-9H2,1-2H3/t12?,17-/m0/s1
InChIKeyPICNFOPHORSJIH-TYJDENFWSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (4S)-2'-fluoro-3'-methyl-2-oxospiro[cyclohexane-4,1'-indene]-1-carboxylate?
The IUPAC name of methyl (4S)-2'-fluoro-3'-methyl-2-oxospiro[cyclohexane-4,1'-indene]-1-carboxylate (CID 164853691) is methyl (4S)-2'-fluoro-3'-methyl-2-oxospiro[cyclohexane-4,1'-indene]-1-carboxylate.
What is the SMILES notation for methyl (4S)-2'-fluoro-3'-methyl-2-oxospiro[cyclohexane-4,1'-indene]-1-carboxylate?
The canonical SMILES for methyl (4S)-2'-fluoro-3'-methyl-2-oxospiro[cyclohexane-4,1'-indene]-1-carboxylate is COC(=O)C1CC[C@@]2(CC1=O)C(F)=C(C)c1ccccc12.
What is the InChIKey of methyl (4S)-2'-fluoro-3'-methyl-2-oxospiro[cyclohexane-4,1'-indene]-1-carboxylate?
The InChIKey is PICNFOPHORSJIH-TYJDENFWSA-N. The full InChI is InChI=1S/C17H17FO3/c1-10-11-5-3-4-6-13(11)17(15(10)18)8-7-12(14(19)9-17)16(20)21-2/h3-6,12H,7-9H2,1-2H3/t12?,17-/m0/s1.
What are the key properties of methyl (4S)-2'-fluoro-3'-methyl-2-oxospiro[cyclohexane-4,1'-indene]-1-carboxylate?
methyl (4S)-2'-fluoro-3'-methyl-2-oxospiro[cyclohexane-4,1'-indene]-1-carboxylate has a molecular weight of 288.32 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2'-fluoro-3'-methyl-2-oxospiro[cyclohexane-4,1'-indene]-1-carboxylate is sourced from PubChem (CID 164853691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).