tert-butyl 5-ethyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate

C27H40BNO4 — CID 143642488

IUPACtert-butyl 5-ethyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCc1cccc2c1C(B1CC(C)(C)C(C)(C)O1)=CC1(CCN(C(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C27H40BNO4/c1-9-19-11-10-12-21-22(19)20(28-18-25(5,6)26(7,8)33-28)17-27(31-21)13-15-29(16-14-27)23(30)32-24(2,3)4/h10-12,17H,9,13-16,18H2,1-8H3
InChIKeyARZAZCWPDCTNPN-UHFFFAOYSA-N
MW453.43 g/mol
LogP6.16
Rot. Bonds2

About tert-butyl 5-ethyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 5-ethyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 143642488) has the molecular formula C27H40BNO4 and a molecular weight of 453.43 g/mol. Its IUPAC name is tert-butyl 5-ethyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-ethyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID143642488
Molecular FormulaC27H40BNO4
Molecular Weight453.43 g/mol
Exact Mass453.31
IUPAC Nametert-butyl 5-ethyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCc1cccc2c1C(B1CC(C)(C)C(C)(C)O1)=CC1(CCN(C(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C27H40BNO4/c1-9-19-11-10-12-21-22(19)20(28-18-25(5,6)26(7,8)33-28)17-27(31-21)13-15-29(16-14-27)23(30)32-24(2,3)4/h10-12,17H,9,13-16,18H2,1-8H3
InChIKeyARZAZCWPDCTNPN-UHFFFAOYSA-N
XLogP6.16
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.43
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423641
7-[5-(4-bromophenyl)tetrazol-2-yl]-1,1,1-trifluoroheptan-2-one;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 123992323
tert-butyl 5-(methoxymethoxy)-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate;[4-(diethylcarbamoyl)phenyl]boronic acid
CID 123780525
tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423634
tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674376
tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674488
tert-butyl 6'-fluoro-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[azepane-4,2'-chromene]-1-carboxylate
CID 59174940
1-O-tert-butyl 4-O-ethyl 4-[(2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
CID 54074348
tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane
CID 143029779
tert-butyl 3-bromo-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 91350918
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59565113

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 5-ethyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate (CID 143642488) is tert-butyl 5-ethyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 5-ethyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 5-ethyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate is CCc1cccc2c1C(B1CC(C)(C)C(C)(C)O1)=CC1(CCN(C(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of tert-butyl 5-ethyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is ARZAZCWPDCTNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40BNO4/c1-9-19-11-10-12-21-22(19)20(28-18-25(5,6)26(7,8)33-28)17-27(31-21)13-15-29(16-14-27)23(30)32-24(2,3)4/h10-12,17H,9,13-16,18H2,1-8H3.
What are the key properties of tert-butyl 5-ethyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 5-ethyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 453.43 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethyl-4-(4,4,5,5-tetramethyloxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 143642488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).