tert-butyl 6-[(2-bromoacetyl)-[1-(2-hydroxyphenyl)ethyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate

C21H29BrN2O4 — CID 170160818

IUPACtert-butyl 6-[(2-bromoacetyl)-[1-(2-hydroxyphenyl)ethyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(c1ccccc1O)N(C(=O)CBr)C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H29BrN2O4/c1-14(16-7-5-6-8-17(16)25)24(18(26)11-22)15-9-21(10-15)12-23(13-21)19(27)28-20(2,3)4/h5-8,14-15,25H,9-13H2,1-4H3
InChIKeyOQBJANASXBWFGG-UHFFFAOYSA-N
MW453.38 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl 6-[(2-bromoacetyl)-[1-(2-hydroxyphenyl)ethyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[(2-bromoacetyl)-[1-(2-hydroxyphenyl)ethyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170160818) has the molecular formula C21H29BrN2O4 and a molecular weight of 453.38 g/mol. Its IUPAC name is tert-butyl 6-[(2-bromoacetyl)-[1-(2-hydroxyphenyl)ethyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(2-bromoacetyl)-[1-(2-hydroxyphenyl)ethyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID170160818
Molecular FormulaC21H29BrN2O4
Molecular Weight453.38 g/mol
Exact Mass452.13
IUPAC Nametert-butyl 6-[(2-bromoacetyl)-[1-(2-hydroxyphenyl)ethyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(c1ccccc1O)N(C(=O)CBr)C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H29BrN2O4/c1-14(16-7-5-6-8-17(16)25)24(18(26)11-22)15-9-21(10-15)12-23(13-21)19(27)28-20(2,3)4/h5-8,14-15,25H,9-13H2,1-4H3
InChIKeyOQBJANASXBWFGG-UHFFFAOYSA-N
XLogP4.08
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 6-[(2-bromoacetyl)-[1-(2-hydroxyphenyl)ethyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163275541
tert-butyl 6-[methyl(phenylmethoxycarbonyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163274863
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
tert-butyl 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 156792254
tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 155752054
tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 140920935
2-[3-(2-hydroxyphenyl)sulfanyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107141173
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104
tert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746030
tert-butyl 6-[3-(3-bromo-2-methylphenoxy)propyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170321951
tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170784887
tert-butyl 4-hydroxy-4-[2-(1-hydroxypropan-2-yl)phenyl]piperidine-1-carboxylate
CID 169137964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(2-bromoacetyl)-[1-(2-hydroxyphenyl)ethyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[(2-bromoacetyl)-[1-(2-hydroxyphenyl)ethyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate (CID 170160818) is tert-butyl 6-[(2-bromoacetyl)-[1-(2-hydroxyphenyl)ethyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(2-bromoacetyl)-[1-(2-hydroxyphenyl)ethyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(2-bromoacetyl)-[1-(2-hydroxyphenyl)ethyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate is CC(c1ccccc1O)N(C(=O)CBr)C1CC2(C1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[(2-bromoacetyl)-[1-(2-hydroxyphenyl)ethyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is OQBJANASXBWFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN2O4/c1-14(16-7-5-6-8-17(16)25)24(18(26)11-22)15-9-21(10-15)12-23(13-21)19(27)28-20(2,3)4/h5-8,14-15,25H,9-13H2,1-4H3.
What are the key properties of tert-butyl 6-[(2-bromoacetyl)-[1-(2-hydroxyphenyl)ethyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[(2-bromoacetyl)-[1-(2-hydroxyphenyl)ethyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 453.38 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(2-bromoacetyl)-[1-(2-hydroxyphenyl)ethyl]amino]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170160818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).