tert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate

C19H26BrClN2O3 — CID 86701199

IUPACtert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(O)(Cc1cc(Cl)ncc1Br)C2
InChIInChI=1S/C19H26BrClN2O3/c1-17(2,3)26-16(24)23-6-4-18(5-7-23)11-19(25,12-18)9-13-8-15(21)22-10-14(13)20/h8,10,25H,4-7,9,11-12H2,1-3H3
InChIKeyORALISZAMMHTGR-UHFFFAOYSA-N
MW445.79 g/mol
LogP4.58
Rot. Bonds2

About tert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 86701199) has the molecular formula C19H26BrClN2O3 and a molecular weight of 445.79 g/mol. Its IUPAC name is tert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID86701199
Molecular FormulaC19H26BrClN2O3
Molecular Weight445.79 g/mol
Exact Mass444.08
IUPAC Nametert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(O)(Cc1cc(Cl)ncc1Br)C2
InChIInChI=1S/C19H26BrClN2O3/c1-17(2,3)26-16(24)23-6-4-18(5-7-23)11-19(25,12-18)9-13-8-15(21)22-10-14(13)20/h8,10,25H,4-7,9,11-12H2,1-3H3
InChIKeyORALISZAMMHTGR-UHFFFAOYSA-N
XLogP4.58
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.79
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(hydroxymethyl)-2-methyl-7-azaspiro[3.5]nonane-7-carboxylate
CID 171657091
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 9-(1-methyl-6-oxopyridazin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 130449700
1-O-tert-butyl 4-O-ethyl 4-(2-chloro-4-pyridinyl)piperidine-1,4-dicarboxylate
CID 90024521
tert-butyl 4-[(6-chloro-2-ethyl-3-pyridinyl)methyl]-4-methylpiperidine-1-carboxylate
CID 143781185
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 9-[2-(4-bromophenyl)acetyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 139534423
3-[(2-bromo-5-methoxyphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 113241112
tert-butyl 4-hydroxy-4-[(5-methoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 162725796
tert-butyl 4-[(5-fluoro-3-pyridinyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 134496740
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate (CID 86701199) is tert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(O)(Cc1cc(Cl)ncc1Br)C2.
What is the InChIKey of tert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is ORALISZAMMHTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrClN2O3/c1-17(2,3)26-16(24)23-6-4-18(5-7-23)11-19(25,12-18)9-13-8-15(21)22-10-14(13)20/h8,10,25H,4-7,9,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 445.79 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 86701199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).