1-O-tert-butyl 1-O'-methyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate

C21H22N2O5S — CID 177378942

IUPAC1-O-tert-butyl 1-O'-methyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate
SMILESCOC(=O)N1C(=O)[C@@]2(C=C[C@H](N=C=S)C[C@H]2C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C21H22N2O5S/c1-20(2,3)28-17(24)15-11-13(22-12-29)9-10-21(15)14-7-5-6-8-16(14)23(18(21)25)19(26)27-4/h5-10,13,15H,11H2,1-4H3/t13-,15-,21-/m0/s1
InChIKeyVLCCAYPVZWZEET-YHQOMNDMSA-N
MW414.48 g/mol
LogP3.43
Rot. Bonds2

About 1-O-tert-butyl 1-O'-methyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate

1-O-tert-butyl 1-O'-methyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate (PubChem CID 177378942) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-O-tert-butyl 1-O'-methyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 1-O'-methyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate
PubChem CID177378942
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name1-O-tert-butyl 1-O'-methyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate
SMILESCOC(=O)N1C(=O)[C@@]2(C=C[C@H](N=C=S)C[C@H]2C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C21H22N2O5S/c1-20(2,3)28-17(24)15-11-13(22-12-29)9-10-21(15)14-7-5-6-8-16(14)23(18(21)25)19(26)27-4/h5-10,13,15H,11H2,1-4H3/t13-,15-,21-/m0/s1
InChIKeyVLCCAYPVZWZEET-YHQOMNDMSA-N
XLogP3.43
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 1-O'-methyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 1-O'-methyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate (CID 177378942) is 1-O-tert-butyl 1-O'-methyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 1-O'-methyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 1-O'-methyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate is COC(=O)N1C(=O)[C@@]2(C=C[C@H](N=C=S)C[C@H]2C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of 1-O-tert-butyl 1-O'-methyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate?
The InChIKey is VLCCAYPVZWZEET-YHQOMNDMSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-20(2,3)28-17(24)15-11-13(22-12-29)9-10-21(15)14-7-5-6-8-16(14)23(18(21)25)19(26)27-4/h5-10,13,15H,11H2,1-4H3/t13-,15-,21-/m0/s1.
What are the key properties of 1-O-tert-butyl 1-O'-methyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate?
1-O-tert-butyl 1-O'-methyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate has a molecular weight of 414.48 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 1-O'-methyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate is sourced from PubChem (CID 177378942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).