tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate

C25H26N2O3 — CID 59674488

IUPACtert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(c3ccc(C#N)cc3)c3ccccc3O2)CC1
InChIInChI=1S/C25H26N2O3/c1-24(2,3)30-23(28)27-14-12-25(13-15-27)16-21(19-10-8-18(17-26)9-11-19)20-6-4-5-7-22(20)29-25/h4-11,16H,12-15H2,1-3H3
InChIKeyLEOSPMJTYIRDLK-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.15
Rot. Bonds1

About tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 59674488) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID59674488
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Nametert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(c3ccc(C#N)cc3)c3ccccc3O2)CC1
InChIInChI=1S/C25H26N2O3/c1-24(2,3)30-23(28)27-14-12-25(13-15-27)16-21(19-10-8-18(17-26)9-11-19)20-6-4-5-7-22(20)29-25/h4-11,16H,12-15H2,1-3H3
InChIKeyLEOSPMJTYIRDLK-UHFFFAOYSA-N
XLogP5.15
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate (CID 59674488) is tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=C(c3ccc(C#N)cc3)c3ccccc3O2)CC1.
What is the InChIKey of tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is LEOSPMJTYIRDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-24(2,3)30-23(28)27-14-12-25(13-15-27)16-21(19-10-8-18(17-26)9-11-19)20-6-4-5-7-22(20)29-25/h4-11,16H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 59674488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).