tert-butyl 7-(6-chloro-5-isocyano-2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate

C17H22ClN5O2S — CID 157461912

IUPACtert-butyl 7-(6-chloro-5-isocyano-2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILES[C-]#[N+]c1c(Cl)nc(SC)nc1N1CCC2(CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C17H22ClN5O2S/c1-16(2,3)25-15(24)23-9-17(10-23)6-7-22(8-17)13-11(19-4)12(18)20-14(21-13)26-5/h6-10H2,1-3,5H3
InChIKeyZIOMAOFGEWSKJA-UHFFFAOYSA-N
MW395.92 g/mol
LogP3.85
Rot. Bonds2

About tert-butyl 7-(6-chloro-5-isocyano-2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate

tert-butyl 7-(6-chloro-5-isocyano-2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 157461912) has the molecular formula C17H22ClN5O2S and a molecular weight of 395.92 g/mol. Its IUPAC name is tert-butyl 7-(6-chloro-5-isocyano-2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(6-chloro-5-isocyano-2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate
PubChem CID157461912
Molecular FormulaC17H22ClN5O2S
Molecular Weight395.92 g/mol
Exact Mass395.12
IUPAC Nametert-butyl 7-(6-chloro-5-isocyano-2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate
SMILES[C-]#[N+]c1c(Cl)nc(SC)nc1N1CCC2(CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C17H22ClN5O2S/c1-16(2,3)25-15(24)23-9-17(10-23)6-7-22(8-17)13-11(19-4)12(18)20-14(21-13)26-5/h6-10H2,1-3,5H3
InChIKeyZIOMAOFGEWSKJA-UHFFFAOYSA-N
XLogP3.85
TPSA62.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl 7-(6-chloro-5-isocyano-2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(3-chloro-2-isocyano-5-methoxyphenyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 162493560
tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate
CID 158931018
2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid
CID 123916808
tert-butyl 7-(4-chloro-3-cyano-7,7-dimethyl-5,8-dihydropyrano[4,3-b]pyridin-2-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 170548527
tert-butyl 4-(7-chloro-8-fluoro-2-methylsulfanyl-5-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate
CID 170362945
tert-butyl 7-[4-chloro-3-methyl-7-(2-methylpyrazol-3-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 167037520
tert-butyl 7-[6-chloro-5-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 150326459
tert-butyl 7-(6-chloropyrido[3,2-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 171852835
tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 164573214
tert-butyl 7-(3-amino-6-chloropyridazin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 168901631
tert-butyl 7-(4-chloro-2-methylsulfonylphenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 169105284
tert-butyl 7-(2-chloroacetyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 172876279

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(6-chloro-5-isocyano-2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-(6-chloro-5-isocyano-2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate (CID 157461912) is tert-butyl 7-(6-chloro-5-isocyano-2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(6-chloro-5-isocyano-2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-(6-chloro-5-isocyano-2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate is [C-]#[N+]c1c(Cl)nc(SC)nc1N1CCC2(CN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl 7-(6-chloro-5-isocyano-2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is ZIOMAOFGEWSKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2S/c1-16(2,3)25-15(24)23-9-17(10-23)6-7-22(8-17)13-11(19-4)12(18)20-14(21-13)26-5/h6-10H2,1-3,5H3.
What are the key properties of tert-butyl 7-(6-chloro-5-isocyano-2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-(6-chloro-5-isocyano-2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 395.92 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(6-chloro-5-isocyano-2-methylsulfanylpyrimidin-4-yl)-2,7-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 157461912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).