tert-butyl (2S,3R,4S)-3-(2,2-dicyanoethenyl)-1-oxido-2'-oxo-4,5-diphenylspiro[3,4-dihydropyrrol-1-ium-2,3'-indole]-1'-carboxylate

C32H26N4O4 — CID 166441610

IUPACtert-butyl (2S,3R,4S)-3-(2,2-dicyanoethenyl)-1-oxido-2'-oxo-4,5-diphenylspiro[3,4-dihydropyrrol-1-ium-2,3'-indole]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](C=C(C#N)C#N)[C@@H](c1ccccc1)C(c1ccccc1)=[N+]2[O-]
InChIInChI=1S/C32H26N4O4/c1-31(2,3)40-30(38)35-26-17-11-10-16-24(26)32(29(35)37)25(18-21(19-33)20-34)27(22-12-6-4-7-13-22)28(36(32)39)23-14-8-5-9-15-23/h4-18,25,27H,1-3H3/t25-,27-,32-/m1/s1
InChIKeyGAULGKBTFVQMEE-ZLIYTTPCSA-N
MW530.58 g/mol
LogP5.55
Rot. Bonds3

About tert-butyl (2S,3R,4S)-3-(2,2-dicyanoethenyl)-1-oxido-2'-oxo-4,5-diphenylspiro[3,4-dihydropyrrol-1-ium-2,3'-indole]-1'-carboxylate

tert-butyl (2S,3R,4S)-3-(2,2-dicyanoethenyl)-1-oxido-2'-oxo-4,5-diphenylspiro[3,4-dihydropyrrol-1-ium-2,3'-indole]-1'-carboxylate (PubChem CID 166441610) has the molecular formula C32H26N4O4 and a molecular weight of 530.58 g/mol. Its IUPAC name is tert-butyl (2S,3R,4S)-3-(2,2-dicyanoethenyl)-1-oxido-2'-oxo-4,5-diphenylspiro[3,4-dihydropyrrol-1-ium-2,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,4S)-3-(2,2-dicyanoethenyl)-1-oxido-2'-oxo-4,5-diphenylspiro[3,4-dihydropyrrol-1-ium-2,3'-indole]-1'-carboxylate
PubChem CID166441610
Molecular FormulaC32H26N4O4
Molecular Weight530.58 g/mol
Exact Mass530.20
IUPAC Nametert-butyl (2S,3R,4S)-3-(2,2-dicyanoethenyl)-1-oxido-2'-oxo-4,5-diphenylspiro[3,4-dihydropyrrol-1-ium-2,3'-indole]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](C=C(C#N)C#N)[C@@H](c1ccccc1)C(c1ccccc1)=[N+]2[O-]
InChIInChI=1S/C32H26N4O4/c1-31(2,3)40-30(38)35-26-17-11-10-16-24(26)32(29(35)37)25(18-21(19-33)20-34)27(22-12-6-4-7-13-22)28(36(32)39)23-14-8-5-9-15-23/h4-18,25,27H,1-3H3/t25-,27-,32-/m1/s1
InChIKeyGAULGKBTFVQMEE-ZLIYTTPCSA-N
XLogP5.55
TPSA120.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,4S)-3-(2,2-dicyanoethenyl)-1-oxido-2'-oxo-4,5-diphenylspiro[3,4-dihydropyrrol-1-ium-2,3'-indole]-1'-carboxylate?
The IUPAC name of tert-butyl (2S,3R,4S)-3-(2,2-dicyanoethenyl)-1-oxido-2'-oxo-4,5-diphenylspiro[3,4-dihydropyrrol-1-ium-2,3'-indole]-1'-carboxylate (CID 166441610) is tert-butyl (2S,3R,4S)-3-(2,2-dicyanoethenyl)-1-oxido-2'-oxo-4,5-diphenylspiro[3,4-dihydropyrrol-1-ium-2,3'-indole]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,4S)-3-(2,2-dicyanoethenyl)-1-oxido-2'-oxo-4,5-diphenylspiro[3,4-dihydropyrrol-1-ium-2,3'-indole]-1'-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,4S)-3-(2,2-dicyanoethenyl)-1-oxido-2'-oxo-4,5-diphenylspiro[3,4-dihydropyrrol-1-ium-2,3'-indole]-1'-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@]2(c3ccccc31)[C@H](C=C(C#N)C#N)[C@@H](c1ccccc1)C(c1ccccc1)=[N+]2[O-].
What is the InChIKey of tert-butyl (2S,3R,4S)-3-(2,2-dicyanoethenyl)-1-oxido-2'-oxo-4,5-diphenylspiro[3,4-dihydropyrrol-1-ium-2,3'-indole]-1'-carboxylate?
The InChIKey is GAULGKBTFVQMEE-ZLIYTTPCSA-N. The full InChI is InChI=1S/C32H26N4O4/c1-31(2,3)40-30(38)35-26-17-11-10-16-24(26)32(29(35)37)25(18-21(19-33)20-34)27(22-12-6-4-7-13-22)28(36(32)39)23-14-8-5-9-15-23/h4-18,25,27H,1-3H3/t25-,27-,32-/m1/s1.
What are the key properties of tert-butyl (2S,3R,4S)-3-(2,2-dicyanoethenyl)-1-oxido-2'-oxo-4,5-diphenylspiro[3,4-dihydropyrrol-1-ium-2,3'-indole]-1'-carboxylate?
tert-butyl (2S,3R,4S)-3-(2,2-dicyanoethenyl)-1-oxido-2'-oxo-4,5-diphenylspiro[3,4-dihydropyrrol-1-ium-2,3'-indole]-1'-carboxylate has a molecular weight of 530.58 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,4S)-3-(2,2-dicyanoethenyl)-1-oxido-2'-oxo-4,5-diphenylspiro[3,4-dihydropyrrol-1-ium-2,3'-indole]-1'-carboxylate is sourced from PubChem (CID 166441610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).