tert-butyl 4-(N-methyl-C-methylsulfanylcarbonimidoyl)piperidine-1-carboxylate

C13H24N2O2S — CID 134357901

IUPACtert-butyl 4-(N-methyl-C-methylsulfanylcarbonimidoyl)piperidine-1-carboxylate
SMILESC/N=C(\SC)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H24N2O2S/c1-13(2,3)17-12(16)15-8-6-10(7-9-15)11(14-4)18-5/h10H,6-9H2,1-5H3/b14-11-
InChIKeyXUBMKBZBDPSUDI-KAMYIIQDSA-N
MW272.41 g/mol
LogP3.02
Rot. Bonds1

About tert-butyl 4-(N-methyl-C-methylsulfanylcarbonimidoyl)piperidine-1-carboxylate

tert-butyl 4-(N-methyl-C-methylsulfanylcarbonimidoyl)piperidine-1-carboxylate (PubChem CID 134357901) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is tert-butyl 4-(N-methyl-C-methylsulfanylcarbonimidoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(N-methyl-C-methylsulfanylcarbonimidoyl)piperidine-1-carboxylate
PubChem CID134357901
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Nametert-butyl 4-(N-methyl-C-methylsulfanylcarbonimidoyl)piperidine-1-carboxylate
SMILESC/N=C(\SC)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H24N2O2S/c1-13(2,3)17-12(16)15-8-6-10(7-9-15)11(14-4)18-5/h10H,6-9H2,1-5H3/b14-11-
InChIKeyXUBMKBZBDPSUDI-KAMYIIQDSA-N
XLogP3.02
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate
CID 163304307
tert-butyl 4-prop-2-ynoylpiperidine-1-carboxylate
CID 165470903
tert-butyl 4-aminosulfanylpiperidine-1-carboxylate
CID 135202849
tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
CID 21087276
tert-butyl 4-(2-isocyanoacetyl)piperidine-1-carboxylate
CID 88950095
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119028566
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
tert-butyl 4-[2-(methylamino)propan-2-yl]piperidine-1-carboxylate
CID 84708894
tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate
CID 124523400
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate
CID 52843125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(N-methyl-C-methylsulfanylcarbonimidoyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(N-methyl-C-methylsulfanylcarbonimidoyl)piperidine-1-carboxylate (CID 134357901) is tert-butyl 4-(N-methyl-C-methylsulfanylcarbonimidoyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(N-methyl-C-methylsulfanylcarbonimidoyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(N-methyl-C-methylsulfanylcarbonimidoyl)piperidine-1-carboxylate is C/N=C(\SC)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(N-methyl-C-methylsulfanylcarbonimidoyl)piperidine-1-carboxylate?
The InChIKey is XUBMKBZBDPSUDI-KAMYIIQDSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-13(2,3)17-12(16)15-8-6-10(7-9-15)11(14-4)18-5/h10H,6-9H2,1-5H3/b14-11-.
What are the key properties of tert-butyl 4-(N-methyl-C-methylsulfanylcarbonimidoyl)piperidine-1-carboxylate?
tert-butyl 4-(N-methyl-C-methylsulfanylcarbonimidoyl)piperidine-1-carboxylate has a molecular weight of 272.41 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(N-methyl-C-methylsulfanylcarbonimidoyl)piperidine-1-carboxylate is sourced from PubChem (CID 134357901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).