tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

C25H31NO3 — CID 139321101

IUPACtert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCc3cc(OCc4ccccc4)ccc32)CC1
InChIInChI=1S/C25H31NO3/c1-24(2,3)29-23(27)26-15-13-25(14-16-26)12-11-20-17-21(9-10-22(20)25)28-18-19-7-5-4-6-8-19/h4-10,17H,11-16,18H2,1-3H3
InChIKeyJQWYALXLGSOSCQ-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.48
Rot. Bonds3

About tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (PubChem CID 139321101) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
PubChem CID139321101
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Nametert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCc3cc(OCc4ccccc4)ccc32)CC1
InChIInChI=1S/C25H31NO3/c1-24(2,3)29-23(27)26-15-13-25(14-16-26)12-11-20-17-21(9-10-22(20)25)28-18-19-7-5-4-6-8-19/h4-10,17H,11-16,18H2,1-3H3
InChIKeyJQWYALXLGSOSCQ-UHFFFAOYSA-N
XLogP5.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 163247926
1-O-tert-butyl 4-O-ethyl 4-[(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-1,4-dicarboxylate
CID 11192113
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22888481
tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162458375
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11248636
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate
CID 104969586
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate
CID 58758910

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (CID 139321101) is tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCc3cc(OCc4ccccc4)ccc32)CC1.
What is the InChIKey of tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The InChIKey is JQWYALXLGSOSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-24(2,3)29-23(27)26-15-13-25(14-16-26)12-11-20-17-21(9-10-22(20)25)28-18-19-7-5-4-6-8-19/h4-10,17H,11-16,18H2,1-3H3.
What are the key properties of tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 393.53 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 139321101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).