tert-butyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate

C30H39NO2 — CID 158582783

IUPACtert-butyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2CCC(CCC3CC34CCc3ccccc34)CC2)cc1
InChIInChI=1S/C30H39NO2/c1-29(2,3)33-28(32)25-11-8-23(9-12-25)21-31-18-15-22(16-19-31)10-13-26-20-30(26)17-14-24-6-4-5-7-27(24)30/h4-9,11-12,22,26H,10,13-21H2,1-3H3
InChIKeyHTLOEJRXGIFMRA-UHFFFAOYSA-N
MW445.65 g/mol
LogP6.54
Rot. Bonds6

About tert-butyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate

tert-butyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate (PubChem CID 158582783) has the molecular formula C30H39NO2 and a molecular weight of 445.65 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate
PubChem CID158582783
Molecular FormulaC30H39NO2
Molecular Weight445.65 g/mol
Exact Mass445.30
IUPAC Nametert-butyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2CCC(CCC3CC34CCc3ccccc34)CC2)cc1
InChIInChI=1S/C30H39NO2/c1-29(2,3)33-28(32)25-11-8-23(9-12-25)21-31-18-15-22(16-19-31)10-13-26-20-30(26)17-14-24-6-4-5-7-27(24)30/h4-9,11-12,22,26H,10,13-21H2,1-3H3
InChIKeyHTLOEJRXGIFMRA-UHFFFAOYSA-N
XLogP6.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

tert-butyl 2-(2-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylethyl)piperidine-1-carboxylate;tert-butyl 3-(2-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylethyl)piperidine-1-carboxylate;tert-butyl 4-(2-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylethyl)piperidine-1-carboxylate;tert-butyl 4-[[4-(2-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate;2'-(2-cyclohexylethyl)spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclopropane];methyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate;methyl 4-[[4-(2-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate
CID 158840504
tert-butyl 4-[[4-[[(5-pyridin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)amino]methyl]piperidin-1-yl]methyl]benzoate
CID 122463524
methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate
CID 122442954
tert-butyl N-[4-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylmethyl)cyclohexyl]carbamate
CID 147490959
tert-butyl 4-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]benzoate
CID 122641086
tert-butyl 4-[[[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]amino]methyl]piperidine-1-carboxylate
CID 129285392
methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride
CID 18621055
2'-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-carboxylic acid
CID 159517338
tert-butyl (1-benzylpiperidin-4-yl)arsanylformate
CID 173186373
tert-butyl 4-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylamino)piperidine-1-carboxylate
CID 138657322
tert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate
CID 99702492
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide
CID 10019926

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate (CID 158582783) is tert-butyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CN2CCC(CCC3CC34CCc3ccccc34)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is HTLOEJRXGIFMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO2/c1-29(2,3)33-28(32)25-11-8-23(9-12-25)21-31-18-15-22(16-19-31)10-13-26-20-30(26)17-14-24-6-4-5-7-27(24)30/h4-9,11-12,22,26H,10,13-21H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate?
tert-butyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 445.65 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 158582783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).