tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate

C25H26N2O3 — CID 59674376

IUPACtert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILES[C-]#[N+]c1cccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)c1
InChIInChI=1S/C25H26N2O3/c1-24(2,3)30-23(28)27-14-12-25(13-15-27)17-21(18-8-7-9-19(16-18)26-4)20-10-5-6-11-22(20)29-25/h5-11,16-17H,12-15H2,1-3H3
InChIKeyFBHSMCNVQXDPMF-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.83
Rot. Bonds1

About tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 59674376) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID59674376
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Nametert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILES[C-]#[N+]c1cccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)c1
InChIInChI=1S/C25H26N2O3/c1-24(2,3)30-23(28)27-14-12-25(13-15-27)17-21(18-8-7-9-19(16-18)26-4)20-10-5-6-11-22(20)29-25/h5-11,16-17H,12-15H2,1-3H3
InChIKeyFBHSMCNVQXDPMF-UHFFFAOYSA-N
XLogP5.83
TPSA43.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674488
tert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59565113
tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 66696309
tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane
CID 143029779
tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 58423785
tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423659
tert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 143304383
tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423634
4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid
CID 59674413
tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423641
tert-butyl 6-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674511
tert-butyl 4-[3-[2-(2-morpholin-4-ylethyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;methane;2-[5-[3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]phenyl]tetrazol-2-yl]acetic acid;4-[3-[2-(2-morpholin-4-ylethyl)tetrazol-5-yl]phenyl]spiro[chromene-2,4'-piperidine];bis(1-[5-(3-spiro[chromene-2,4'-piperidine]-4-ylphenyl)tetrazol-2-yl]propan-2-one)
CID 159365841

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate (CID 59674376) is tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate is [C-]#[N+]c1cccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)c1.
What is the InChIKey of tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is FBHSMCNVQXDPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c1-24(2,3)30-23(28)27-14-12-25(13-15-27)17-21(18-8-7-9-19(16-18)26-4)20-10-5-6-11-22(20)29-25/h5-11,16-17H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 5.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 59674376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).