1-O-tert-butyl 2-O'-ethyl (2'S,3S,4'S)-5-fluoro-4'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-thiolane]-1,2'-dicarboxylate

C22H26FNO7S — CID 102584651

IUPAC1-O-tert-butyl 2-O'-ethyl (2'S,3S,4'S)-5-fluoro-4'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-thiolane]-1,2'-dicarboxylate
SMILESCCOC(=O)[C@H]1SC[C@@H](CC(=O)OC)[C@]12C(=O)N(C(=O)OC(C)(C)C)c1ccc(F)cc12
InChIInChI=1S/C22H26FNO7S/c1-6-30-18(26)17-22(12(11-32-17)9-16(25)29-5)14-10-13(23)7-8-15(14)24(19(22)27)20(28)31-21(2,3)4/h7-8,10,12,17H,6,9,11H2,1-5H3/t12-,17-,22-/m1/s1
InChIKeyBJXDOZZYLLHXAA-LPCJOIQWSA-N
MW467.52 g/mol
LogP3.20
Rot. Bonds4

About 1-O-tert-butyl 2-O'-ethyl (2'S,3S,4'S)-5-fluoro-4'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-thiolane]-1,2'-dicarboxylate

1-O-tert-butyl 2-O'-ethyl (2'S,3S,4'S)-5-fluoro-4'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-thiolane]-1,2'-dicarboxylate (PubChem CID 102584651) has the molecular formula C22H26FNO7S and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O'-ethyl (2'S,3S,4'S)-5-fluoro-4'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-thiolane]-1,2'-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O'-ethyl (2'S,3S,4'S)-5-fluoro-4'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-thiolane]-1,2'-dicarboxylate
PubChem CID102584651
Molecular FormulaC22H26FNO7S
Molecular Weight467.52 g/mol
Exact Mass467.14
IUPAC Name1-O-tert-butyl 2-O'-ethyl (2'S,3S,4'S)-5-fluoro-4'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-thiolane]-1,2'-dicarboxylate
SMILESCCOC(=O)[C@H]1SC[C@@H](CC(=O)OC)[C@]12C(=O)N(C(=O)OC(C)(C)C)c1ccc(F)cc12
InChIInChI=1S/C22H26FNO7S/c1-6-30-18(26)17-22(12(11-32-17)9-16(25)29-5)14-10-13(23)7-8-15(14)24(19(22)27)20(28)31-21(2,3)4/h7-8,10,12,17H,6,9,11H2,1-5H3/t12-,17-,22-/m1/s1
InChIKeyBJXDOZZYLLHXAA-LPCJOIQWSA-N
XLogP3.20
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O'-ethyl (2'S,3S,4'S)-5-fluoro-4'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-thiolane]-1,2'-dicarboxylate with MolForge

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Related Compounds

ethyl (1S,2R,3R,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127048747
ethyl (1S,2S,3S,4R)-1'-acetyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127050611
ditert-butyl (1R,2S,5R,6S)-5'-fluoro-4-formyl-2-methyl-2'-oxo-5-phenylspiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
CID 135055060
tert-butyl (1S,2S,4R)-1'-acetyl-5'-fluoro-2'-oxo-4-tri(propan-2-yl)silylspiro[cyclopentane-2,3'-indole]-1-carboxylate
CID 154716078
tert-butyl 3-(2-ethoxy-2-oxoethyl)-2-oxo-3H-indole-1-carboxylate
CID 53381738
ethyl (2'S,3R,4'R)-4'-hydroxy-1-methyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
CID 101580722
ditert-butyl (1S,5S,6S)-2'-oxo-5-(2-oxoethyl)spiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
CID 101798199
tert-butyl (3S)-3-heptyl-3-(3-methoxy-3-oxopropyl)-2-oxoindole-1-carboxylate
CID 134947359
9-O-tert-butyl 4-O-methyl (2S,4R)-2-ethylsulfanyl-2-methyl-3,4,4a,9a-tetrahydropyrano[2,3-b]indole-4,9-dicarboxylate
CID 134952942
ditert-butyl (1R,2S,5R,6S)-4-formyl-2,5-dimethyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
CID 135054508
ditert-butyl (1R,2S,6S)-4-formyl-2-methyl-2'-oxospiro[cyclohex-3-ene-6,3'-indole]-1,1'-dicarboxylate
CID 135055059
CID 139042971
CID 139042971

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O'-ethyl (2'S,3S,4'S)-5-fluoro-4'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-thiolane]-1,2'-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O'-ethyl (2'S,3S,4'S)-5-fluoro-4'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-thiolane]-1,2'-dicarboxylate (CID 102584651) is 1-O-tert-butyl 2-O'-ethyl (2'S,3S,4'S)-5-fluoro-4'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-thiolane]-1,2'-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O'-ethyl (2'S,3S,4'S)-5-fluoro-4'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-thiolane]-1,2'-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O'-ethyl (2'S,3S,4'S)-5-fluoro-4'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-thiolane]-1,2'-dicarboxylate is CCOC(=O)[C@H]1SC[C@@H](CC(=O)OC)[C@]12C(=O)N(C(=O)OC(C)(C)C)c1ccc(F)cc12.
What is the InChIKey of 1-O-tert-butyl 2-O'-ethyl (2'S,3S,4'S)-5-fluoro-4'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-thiolane]-1,2'-dicarboxylate?
The InChIKey is BJXDOZZYLLHXAA-LPCJOIQWSA-N. The full InChI is InChI=1S/C22H26FNO7S/c1-6-30-18(26)17-22(12(11-32-17)9-16(25)29-5)14-10-13(23)7-8-15(14)24(19(22)27)20(28)31-21(2,3)4/h7-8,10,12,17H,6,9,11H2,1-5H3/t12-,17-,22-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O'-ethyl (2'S,3S,4'S)-5-fluoro-4'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-thiolane]-1,2'-dicarboxylate?
1-O-tert-butyl 2-O'-ethyl (2'S,3S,4'S)-5-fluoro-4'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-thiolane]-1,2'-dicarboxylate has a molecular weight of 467.52 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O'-ethyl (2'S,3S,4'S)-5-fluoro-4'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,3'-thiolane]-1,2'-dicarboxylate is sourced from PubChem (CID 102584651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).