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

C27H31NO5 — CID 58423634

IUPACtert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(Cc3ccc(C(=O)CO)cc3)c3ccccc3O2)CC1
InChIInChI=1S/C27H31NO5/c1-26(2,3)33-25(31)28-14-12-27(13-15-28)17-21(22-6-4-5-7-24(22)32-27)16-19-8-10-20(11-9-19)23(30)18-29/h4-11,17,29H,12-16,18H2,1-3H3
InChIKeyCXYNOMNUBGNGQW-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.65
Rot. Bonds4

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

tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 58423634) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID58423634
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Nametert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=C(Cc3ccc(C(=O)CO)cc3)c3ccccc3O2)CC1
InChIInChI=1S/C27H31NO5/c1-26(2,3)33-25(31)28-14-12-27(13-15-28)17-21(22-6-4-5-7-24(22)32-27)16-19-8-10-20(11-9-19)23(30)18-29/h4-11,17,29H,12-16,18H2,1-3H3
InChIKeyCXYNOMNUBGNGQW-UHFFFAOYSA-N
XLogP4.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4'-[4-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane
CID 143029779
bromozinc(1+);tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methylidene]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-[(4-isocyanophenyl)methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;2-hydroxy-1-[4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)phenyl]ethanone;2-hydroxy-1-[4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)phenyl]ethanone;1-isocyano-4-methanidylbenzene;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[3H-chromene-2,4'-piperidine]-4-ylidene]methyl]benzoic acid;4-[[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-4-yl]methyl]benzoic acid;4-(spiro[3H-chromene-2,4'-piperidine]-4-ylidenemethyl)benzoic acid;4-(spiro[chromene-2,4'-piperidine]-4-ylmethyl)benzoic acid
CID 158641391
tert-butyl 4-(4-cyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674488
tert-butyl 4-[4-[2-acetamidoethyl(ethyl)carbamoyl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423659
tert-butyl 4-(4-methylsulfinyloxyphenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59565113
tert-butyl 4-(3-isocyanophenyl)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674376
tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 66696309
tert-butyl 6-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674511
4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid
CID 59674413
tert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 143304383
tert-butyl 4-(oxomethylidene)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 141448698
tert-butyl 5-methoxy-4-methylsulfonyloxyspiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423641

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate (CID 58423634) is tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=C(Cc3ccc(C(=O)CO)cc3)c3ccccc3O2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is CXYNOMNUBGNGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-26(2,3)33-25(31)28-14-12-27(13-15-28)17-21(22-6-4-5-7-24(22)32-27)16-19-8-10-20(11-9-19)23(30)18-29/h4-11,17,29H,12-16,18H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 58423634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).