tert-butyl 2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C21H29BrN2O2 — CID 53392276

IUPACtert-butyl 2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN([C@@H]1CCc3cc(Br)ccc31)C2
InChIInChI=1S/C21H29BrN2O2/c1-20(2,3)26-19(25)23-10-8-21(9-11-23)13-24(14-21)18-7-4-15-12-16(22)5-6-17(15)18/h5-6,12,18H,4,7-11,13-14H2,1-3H3/t18-/m1/s1
InChIKeyCGXUPTKNSUBWKZ-GOSISDBHSA-N
MW421.38 g/mol
LogP4.77
Rot. Bonds1

About tert-butyl 2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 53392276) has the molecular formula C21H29BrN2O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is tert-butyl 2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID53392276
Molecular FormulaC21H29BrN2O2
Molecular Weight421.38 g/mol
Exact Mass420.14
IUPAC Nametert-butyl 2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN([C@@H]1CCc3cc(Br)ccc31)C2
InChIInChI=1S/C21H29BrN2O2/c1-20(2,3)26-19(25)23-10-8-21(9-11-23)13-24(14-21)18-7-4-15-12-16(22)5-6-17(15)18/h5-6,12,18H,4,7-11,13-14H2,1-3H3/t18-/m1/s1
InChIKeyCGXUPTKNSUBWKZ-GOSISDBHSA-N
XLogP4.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 53392276) is tert-butyl 2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN([C@@H]1CCc3cc(Br)ccc31)C2.
What is the InChIKey of tert-butyl 2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is CGXUPTKNSUBWKZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29BrN2O2/c1-20(2,3)26-19(25)23-10-8-21(9-11-23)13-24(14-21)18-7-4-15-12-16(22)5-6-17(15)18/h5-6,12,18H,4,7-11,13-14H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl 2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 421.38 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 53392276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).