tert-butyl 3-[(6-bromo-2-methyl-3-pyridinyl)sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C16H22BrN3O4S — CID 176550350

IUPACtert-butyl 3-[(6-bromo-2-methyl-3-pyridinyl)sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCc1nc(Br)ccc1S(=O)(=O)C1N(C(=O)OC(C)(C)C)CC12CNC2
InChIInChI=1S/C16H22BrN3O4S/c1-10-11(5-6-12(17)19-10)25(22,23)13-16(7-18-8-16)9-20(13)14(21)24-15(2,3)4/h5-6,13,18H,7-9H2,1-4H3
InChIKeyBFYHHXIQTWSWKP-UHFFFAOYSA-N
MW432.34 g/mol
LogP2.09
Rot. Bonds2

About tert-butyl 3-[(6-bromo-2-methyl-3-pyridinyl)sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 3-[(6-bromo-2-methyl-3-pyridinyl)sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 176550350) has the molecular formula C16H22BrN3O4S and a molecular weight of 432.34 g/mol. Its IUPAC name is tert-butyl 3-[(6-bromo-2-methyl-3-pyridinyl)sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-bromo-2-methyl-3-pyridinyl)sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID176550350
Molecular FormulaC16H22BrN3O4S
Molecular Weight432.34 g/mol
Exact Mass431.05
IUPAC Nametert-butyl 3-[(6-bromo-2-methyl-3-pyridinyl)sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCc1nc(Br)ccc1S(=O)(=O)C1N(C(=O)OC(C)(C)C)CC12CNC2
InChIInChI=1S/C16H22BrN3O4S/c1-10-11(5-6-12(17)19-10)25(22,23)13-16(7-18-8-16)9-20(13)14(21)24-15(2,3)4/h5-6,13,18H,7-9H2,1-4H3
InChIKeyBFYHHXIQTWSWKP-UHFFFAOYSA-N
XLogP2.09
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[6-(difluoromethoxy)-2-methyl-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 176550361
tert-butyl 3-(6-cyano-2-pyridinyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175789532
tert-butyl 3-(4-aminophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175839857
tert-butyl 3-(4-bromo-2,6-difluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 169101643
tert-butyl 3-pyridin-3-yl-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175918955
6-bromo-2-methylpyridine-3-sulfonic acid
CID 159818878
tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 170562316
tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
CID 155978021
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
tert-butyl 3-methylsulfonyloxy-2-azaspiro[3.5]nonane-2-carboxylate
CID 175761391
tert-butyl (2R)-4-(6-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 86329596
tert-butyl N-(6-bromo-2-methyl-3-pyridinyl)carbamate
CID 75487739

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-bromo-2-methyl-3-pyridinyl)sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 3-[(6-bromo-2-methyl-3-pyridinyl)sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 176550350) is tert-butyl 3-[(6-bromo-2-methyl-3-pyridinyl)sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-bromo-2-methyl-3-pyridinyl)sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-bromo-2-methyl-3-pyridinyl)sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is Cc1nc(Br)ccc1S(=O)(=O)C1N(C(=O)OC(C)(C)C)CC12CNC2.
What is the InChIKey of tert-butyl 3-[(6-bromo-2-methyl-3-pyridinyl)sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is BFYHHXIQTWSWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O4S/c1-10-11(5-6-12(17)19-10)25(22,23)13-16(7-18-8-16)9-20(13)14(21)24-15(2,3)4/h5-6,13,18H,7-9H2,1-4H3.
What are the key properties of tert-butyl 3-[(6-bromo-2-methyl-3-pyridinyl)sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 3-[(6-bromo-2-methyl-3-pyridinyl)sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 432.34 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-bromo-2-methyl-3-pyridinyl)sulfonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 176550350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).