tert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate

C17H21Br2ClN2O2 — CID 177196718

IUPACtert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CC(Br)(C(Br)c1ccc(Cl)nc1)C2
InChIInChI=1S/C17H21Br2ClN2O2/c1-15(2,3)24-14(23)22-9-16(10-22)7-17(19,8-16)13(18)11-4-5-12(20)21-6-11/h4-6,13H,7-10H2,1-3H3
InChIKeyIKAYXPRFPVUHPC-UHFFFAOYSA-N
MW480.63 g/mol
LogP5.34
Rot. Bonds2

About tert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 177196718) has the molecular formula C17H21Br2ClN2O2 and a molecular weight of 480.63 g/mol. Its IUPAC name is tert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID177196718
Molecular FormulaC17H21Br2ClN2O2
Molecular Weight480.63 g/mol
Exact Mass477.97
IUPAC Nametert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(C1)CC(Br)(C(Br)c1ccc(Cl)nc1)C2
InChIInChI=1S/C17H21Br2ClN2O2/c1-15(2,3)24-14(23)22-9-16(10-22)7-17(19,8-16)13(18)11-4-5-12(20)21-6-11/h4-6,13H,7-10H2,1-3H3
InChIKeyIKAYXPRFPVUHPC-UHFFFAOYSA-N
XLogP5.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(6-chloro-2-methyl-3-pyridinyl)sulfanyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 176919888
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
tert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]piperidine-1-carboxylate
CID 138977380
tert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]-7-azadispiro[2.1.35.13]nonane-7-carboxylate
CID 160651374
tert-butyl 6-hydroxy-6-pyridin-3-yl-2-azaspiro[3.3]heptane-2-carboxylate
CID 168920605
tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;ethane
CID 168901437
tert-butyl 7-(6-chloropyrido[3,2-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 171852835
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl 6-(6-fluoro-3-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 70822327
tert-butyl 2-[(5-bromo-2-chloro-4-pyridinyl)methyl]-2-hydroxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 86701199
tert-butyl 4-amino-4-[(6-chloro-3-pyridinyl)methylcarbamoyl]piperidine-1-carboxylate
CID 89263780
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 177196718) is tert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(C1)CC(Br)(C(Br)c1ccc(Cl)nc1)C2.
What is the InChIKey of tert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is IKAYXPRFPVUHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br2ClN2O2/c1-15(2,3)24-14(23)22-9-16(10-22)7-17(19,8-16)13(18)11-4-5-12(20)21-6-11/h4-6,13H,7-10H2,1-3H3.
What are the key properties of tert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 480.63 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-6-[bromo-(6-chloro-3-pyridinyl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 177196718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).