tert-butyl 4-isocyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate

C15H25N3O2S — CID 71685849

IUPACtert-butyl 4-isocyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate
SMILES[C-]#[N+]C1(N2CCSCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H25N3O2S/c1-14(2,3)20-13(19)17-7-5-15(16-4,6-8-17)18-9-11-21-12-10-18/h5-12H2,1-3H3
InChIKeyITNAXCCBMYNHCG-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.68
Rot. Bonds1

About tert-butyl 4-isocyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate

tert-butyl 4-isocyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate (PubChem CID 71685849) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is tert-butyl 4-isocyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-isocyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate
PubChem CID71685849
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Nametert-butyl 4-isocyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate
SMILES[C-]#[N+]C1(N2CCSCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H25N3O2S/c1-14(2,3)20-13(19)17-7-5-15(16-4,6-8-17)18-9-11-21-12-10-18/h5-12H2,1-3H3
InChIKeyITNAXCCBMYNHCG-UHFFFAOYSA-N
XLogP2.68
TPSA37.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-isocyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-cyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate
CID 77230546
tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate
CID 166609732
tert-butyl 4-isocyano-4-methylsulfanylpiperidine-1-carboxylate
CID 158931018
tert-butyl 4-hydroxy-4-(thiomorpholin-4-ylmethyl)piperidine-1-carboxylate
CID 145290232
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 7-azaspiro[3.5]nonane-7-carboxylate
CID 130609664
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate
CID 110032114
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-isocyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-isocyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate (CID 71685849) is tert-butyl 4-isocyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-isocyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-isocyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate is [C-]#[N+]C1(N2CCSCC2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-isocyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate?
The InChIKey is ITNAXCCBMYNHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-14(2,3)20-13(19)17-7-5-15(16-4,6-8-17)18-9-11-21-12-10-18/h5-12H2,1-3H3.
What are the key properties of tert-butyl 4-isocyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate?
tert-butyl 4-isocyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-isocyano-4-thiomorpholin-4-ylpiperidine-1-carboxylate is sourced from PubChem (CID 71685849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).