tert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate

C32H42N2O4 — CID 143304383

IUPACtert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCCCN(CC)C1OC1c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1
InChIInChI=1S/C32H42N2O4/c1-6-8-19-33(7-2)29-28(36-29)24-15-13-23(14-16-24)26-22-32(37-27-12-10-9-11-25(26)27)17-20-34(21-18-32)30(35)38-31(3,4)5/h9-16,22,28-29H,6-8,17-21H2,1-5H3
InChIKeyRANHGPFEPGNUQE-UHFFFAOYSA-N
MW518.70 g/mol
LogP6.80
Rot. Bonds7

About tert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 143304383) has the molecular formula C32H42N2O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID143304383
Molecular FormulaC32H42N2O4
Molecular Weight518.70 g/mol
Exact Mass518.31
IUPAC Nametert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCCCN(CC)C1OC1c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1
InChIInChI=1S/C32H42N2O4/c1-6-8-19-33(7-2)29-28(36-29)24-15-13-23(14-16-24)26-22-32(37-27-12-10-9-11-25(26)27)17-20-34(21-18-32)30(35)38-31(3,4)5/h9-16,22,28-29H,6-8,17-21H2,1-5H3
InChIKeyRANHGPFEPGNUQE-UHFFFAOYSA-N
XLogP6.80
TPSA54.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', '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-(diethylcarbamoyl)phenyl]spiro[azepane-4,2'-chromene]-1-carboxylate;ethane;propane
CID 143029779
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
4-[4-(diethylcarbamoyl)phenyl]-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[chromene-2,4'-piperidine]-7-carboxylic acid
CID 59674413
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
tert-butyl 4-[[4-(2-hydroxyacetyl)phenyl]methyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 58423634
tert-butyl 4-[4-(diethylcarbamoyl)phenyl]-6-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674616
4-[1'-(cyclopropylmethyl)spiro[chromene-2,4'-piperidine]-4-yl]-N,N-diethylbenzamide
CID 59674697
4-amino-2-hydroxybenzoic acid;4-bromo-N,N-diethyl-2-hydroxybenzamide;4-bromo-2-hydroxybenzoic acid;tert-butyl 4-[4-(diethylcarbamoyl)-3-hydroxyphenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-2-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide
CID 161080116

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate (CID 143304383) is tert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate is CCCCN(CC)C1OC1c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1.
What is the InChIKey of tert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is RANHGPFEPGNUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O4/c1-6-8-19-33(7-2)29-28(36-29)24-15-13-23(14-16-24)26-22-32(37-27-12-10-9-11-25(26)27)17-20-34(21-18-32)30(35)38-31(3,4)5/h9-16,22,28-29H,6-8,17-21H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 518.70 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[butyl(ethyl)amino]oxiran-2-yl]phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 143304383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).