1-O-tert-butyl 2-O',2-O'-diethyl (3S,4'R,5'R)-2-oxo-4',5'-bis(trifluoromethyl)spiro[indole-3,3'-pyrrolidine]-1,2',2'-tricarboxylate

C24H26F6N2O7 — CID 138965756

IUPAC1-O-tert-butyl 2-O',2-O'-diethyl (3S,4'R,5'R)-2-oxo-4',5'-bis(trifluoromethyl)spiro[indole-3,3'-pyrrolidine]-1,2',2'-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@@H](C(F)(F)F)[C@H](C(F)(F)F)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C24H26F6N2O7/c1-6-37-17(34)22(18(35)38-7-2)21(14(23(25,26)27)15(31-22)24(28,29)30)12-10-8-9-11-13(12)32(16(21)33)19(36)39-20(3,4)5/h8-11,14-15,31H,6-7H2,1-5H3/t14-,15+,21-/m0/s1
InChIKeyZCCYDMSZIRBYEV-ZSDSOXJFSA-N
MW568.47 g/mol
LogP3.78
Rot. Bonds4

About 1-O-tert-butyl 2-O',2-O'-diethyl (3S,4'R,5'R)-2-oxo-4',5'-bis(trifluoromethyl)spiro[indole-3,3'-pyrrolidine]-1,2',2'-tricarboxylate

1-O-tert-butyl 2-O',2-O'-diethyl (3S,4'R,5'R)-2-oxo-4',5'-bis(trifluoromethyl)spiro[indole-3,3'-pyrrolidine]-1,2',2'-tricarboxylate (PubChem CID 138965756) has the molecular formula C24H26F6N2O7 and a molecular weight of 568.47 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O',2-O'-diethyl (3S,4'R,5'R)-2-oxo-4',5'-bis(trifluoromethyl)spiro[indole-3,3'-pyrrolidine]-1,2',2'-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O',2-O'-diethyl (3S,4'R,5'R)-2-oxo-4',5'-bis(trifluoromethyl)spiro[indole-3,3'-pyrrolidine]-1,2',2'-tricarboxylate
PubChem CID138965756
Molecular FormulaC24H26F6N2O7
Molecular Weight568.47 g/mol
Exact Mass568.16
IUPAC Name1-O-tert-butyl 2-O',2-O'-diethyl (3S,4'R,5'R)-2-oxo-4',5'-bis(trifluoromethyl)spiro[indole-3,3'-pyrrolidine]-1,2',2'-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)N[C@@H](C(F)(F)F)[C@H](C(F)(F)F)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C24H26F6N2O7/c1-6-37-17(34)22(18(35)38-7-2)21(14(23(25,26)27)15(31-22)24(28,29)30)12-10-8-9-11-13(12)32(16(21)33)19(36)39-20(3,4)5/h8-11,14-15,31H,6-7H2,1-5H3/t14-,15+,21-/m0/s1
InChIKeyZCCYDMSZIRBYEV-ZSDSOXJFSA-N
XLogP3.78
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O'-tert-butyl 2-O'-methyl (2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1',2'-dicarboxylate
CID 69811840
2-O',3-O'-diethyl 5-O'-methyl (2'R,3'R)-1-butyl-5-fluoro-5'-(2-methoxy-2-oxoethyl)-2-oxospiro[indole-3,4'-pyrrolidine]-2',3',5'-tricarboxylate
CID 171351651
diethyl (2R)-1'-methyl-2'-oxo-5'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 122403707
diethyl (2R)-5'-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 122403708
diethyl (2R)-5-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 122403719
diethyl (3R,4'S,5'R)-1-acetyl-6-chloro-4'-(3-chlorophenyl)-5-fluoro-5'-(2-methylpropyl)-2-oxospiro[indole-3,3'-pyrrolidine]-2',2'-dicarboxylate
CID 134942601
methyl (1S,3R,3aS,6aR)-5-(2-tert-butylphenyl)-1-(2-fluorophenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 134955726
diethyl (2R)-1'-methyl-2'-oxo-7'-(trifluoromethyl)spiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 135027470
diethyl (2R)-7-fluoro-1'-methyl-2'-oxospiro[1H-indole-2,3'-indole]-3,3-dicarboxylate
CID 135027472
CID 135034056
CID 135034056
CID 135034202
CID 135034202
CID 135034206
CID 135034206

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O',2-O'-diethyl (3S,4'R,5'R)-2-oxo-4',5'-bis(trifluoromethyl)spiro[indole-3,3'-pyrrolidine]-1,2',2'-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O',2-O'-diethyl (3S,4'R,5'R)-2-oxo-4',5'-bis(trifluoromethyl)spiro[indole-3,3'-pyrrolidine]-1,2',2'-tricarboxylate (CID 138965756) is 1-O-tert-butyl 2-O',2-O'-diethyl (3S,4'R,5'R)-2-oxo-4',5'-bis(trifluoromethyl)spiro[indole-3,3'-pyrrolidine]-1,2',2'-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O',2-O'-diethyl (3S,4'R,5'R)-2-oxo-4',5'-bis(trifluoromethyl)spiro[indole-3,3'-pyrrolidine]-1,2',2'-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O',2-O'-diethyl (3S,4'R,5'R)-2-oxo-4',5'-bis(trifluoromethyl)spiro[indole-3,3'-pyrrolidine]-1,2',2'-tricarboxylate is CCOC(=O)C1(C(=O)OCC)N[C@@H](C(F)(F)F)[C@H](C(F)(F)F)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12.
What is the InChIKey of 1-O-tert-butyl 2-O',2-O'-diethyl (3S,4'R,5'R)-2-oxo-4',5'-bis(trifluoromethyl)spiro[indole-3,3'-pyrrolidine]-1,2',2'-tricarboxylate?
The InChIKey is ZCCYDMSZIRBYEV-ZSDSOXJFSA-N. The full InChI is InChI=1S/C24H26F6N2O7/c1-6-37-17(34)22(18(35)38-7-2)21(14(23(25,26)27)15(31-22)24(28,29)30)12-10-8-9-11-13(12)32(16(21)33)19(36)39-20(3,4)5/h8-11,14-15,31H,6-7H2,1-5H3/t14-,15+,21-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O',2-O'-diethyl (3S,4'R,5'R)-2-oxo-4',5'-bis(trifluoromethyl)spiro[indole-3,3'-pyrrolidine]-1,2',2'-tricarboxylate?
1-O-tert-butyl 2-O',2-O'-diethyl (3S,4'R,5'R)-2-oxo-4',5'-bis(trifluoromethyl)spiro[indole-3,3'-pyrrolidine]-1,2',2'-tricarboxylate has a molecular weight of 568.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O',2-O'-diethyl (3S,4'R,5'R)-2-oxo-4',5'-bis(trifluoromethyl)spiro[indole-3,3'-pyrrolidine]-1,2',2'-tricarboxylate is sourced from PubChem (CID 138965756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).