tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate

C12H20N2O2S — CID 158931018

IUPACtert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate
SMILES[C-]#[N+]C1(SC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H20N2O2S/c1-11(2,3)16-10(15)14-8-6-12(13-4,17-5)7-9-14/h6-9H2,1-3,5H3
InChIKeyLCQXAKWPBAKLDE-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.00
Rot. Bonds1

About tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate

tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate (PubChem CID 158931018) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate
PubChem CID158931018
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Nametert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate
SMILES[C-]#[N+]C1(SC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H20N2O2S/c1-11(2,3)16-10(15)14-8-6-12(13-4,17-5)7-9-14/h6-9H2,1-3,5H3
InChIKeyLCQXAKWPBAKLDE-UHFFFAOYSA-N
XLogP3.00
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-hydroxyethyl)-4-isocyanopiperidine-1-carboxylate
CID 88867098
tert-butyl 4-amino-4-isocyanoazepane-1-carboxylate
CID 123170075
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-isocyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate
CID 71685849
tert-butyl 4-carbonochloridoyl-4-fluoropiperidine-1-carboxylate
CID 59658463
tert-butyl 3-carbonochloridoyl-3,9-diazaspiro[5.5]undecane-9-carboxylate
CID 142473443
tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate
CID 25212666
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
2-[(2-methylpropan-2-yl)oxycarbonyl]-2,7-diazaspiro[3.4]octane-7-carboxylic acid
CID 123916808
tert-butyl 2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonane-7-carboxylate
CID 146310147
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate (CID 158931018) is tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate is [C-]#[N+]C1(SC)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate?
The InChIKey is LCQXAKWPBAKLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-11(2,3)16-10(15)14-8-6-12(13-4,17-5)7-9-14/h6-9H2,1-3,5H3.
What are the key properties of tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate?
tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate has a molecular weight of 256.37 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate is sourced from PubChem (CID 158931018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).