tert-butyl 3-(diethoxymethyl)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-3-carboxylate

C23H32FNO6 — CID 67464386

IUPACtert-butyl 3-(diethoxymethyl)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-3-carboxylate
SMILESCCOC(OCC)C1(C(=O)OC(C)(C)C)C(=O)c2ccc(F)cc2OC12CCNCC2
InChIInChI=1S/C23H32FNO6/c1-6-28-20(29-7-2)23(19(27)31-21(3,4)5)18(26)16-9-8-15(24)14-17(16)30-22(23)10-12-25-13-11-22/h8-9,14,20,25H,6-7,10-13H2,1-5H3
InChIKeyOAGRDMHOCNRPOF-UHFFFAOYSA-N
MW437.51 g/mol
LogP3.25
Rot. Bonds6

About tert-butyl 3-(diethoxymethyl)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-3-carboxylate

tert-butyl 3-(diethoxymethyl)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-3-carboxylate (PubChem CID 67464386) has the molecular formula C23H32FNO6 and a molecular weight of 437.51 g/mol. Its IUPAC name is tert-butyl 3-(diethoxymethyl)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(diethoxymethyl)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-3-carboxylate
PubChem CID67464386
Molecular FormulaC23H32FNO6
Molecular Weight437.51 g/mol
Exact Mass437.22
IUPAC Nametert-butyl 3-(diethoxymethyl)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-3-carboxylate
SMILESCCOC(OCC)C1(C(=O)OC(C)(C)C)C(=O)c2ccc(F)cc2OC12CCNCC2
InChIInChI=1S/C23H32FNO6/c1-6-28-20(29-7-2)23(19(27)31-21(3,4)5)18(26)16-9-8-15(24)14-17(16)30-22(23)10-12-25-13-11-22/h8-9,14,20,25H,6-7,10-13H2,1-5H3
InChIKeyOAGRDMHOCNRPOF-UHFFFAOYSA-N
XLogP3.25
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(diethoxymethyl)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-3-carboxylate?
The IUPAC name of tert-butyl 3-(diethoxymethyl)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-3-carboxylate (CID 67464386) is tert-butyl 3-(diethoxymethyl)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-3-carboxylate.
What is the SMILES notation for tert-butyl 3-(diethoxymethyl)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-3-carboxylate?
The canonical SMILES for tert-butyl 3-(diethoxymethyl)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-3-carboxylate is CCOC(OCC)C1(C(=O)OC(C)(C)C)C(=O)c2ccc(F)cc2OC12CCNCC2.
What is the InChIKey of tert-butyl 3-(diethoxymethyl)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-3-carboxylate?
The InChIKey is OAGRDMHOCNRPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FNO6/c1-6-28-20(29-7-2)23(19(27)31-21(3,4)5)18(26)16-9-8-15(24)14-17(16)30-22(23)10-12-25-13-11-22/h8-9,14,20,25H,6-7,10-13H2,1-5H3.
What are the key properties of tert-butyl 3-(diethoxymethyl)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-3-carboxylate?
tert-butyl 3-(diethoxymethyl)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-3-carboxylate has a molecular weight of 437.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(diethoxymethyl)-7-fluoro-4-oxospiro[chromene-2,4'-piperidine]-3-carboxylate is sourced from PubChem (CID 67464386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).