tert-butyl (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate

C12H19N3O3S — CID 100651003

IUPACtert-butyl (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2n[nH]c(=S)o2)C1
InChIInChI=1S/C12H19N3O3S/c1-12(2,3)18-11(16)15-6-4-5-8(7-15)9-13-14-10(19)17-9/h8H,4-7H2,1-3H3,(H,14,19)/t8-/m1/s1
InChIKeyNTCAZAMJBGQMNP-MRVPVSSYSA-N
MW285.37 g/mol
LogP2.85
Rot. Bonds1

About tert-butyl (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate

tert-butyl (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate (PubChem CID 100651003) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate
PubChem CID100651003
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Nametert-butyl (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2n[nH]c(=S)o2)C1
InChIInChI=1S/C12H19N3O3S/c1-12(2,3)18-11(16)15-6-4-5-8(7-15)9-13-14-10(19)17-9/h8H,4-7H2,1-3H3,(H,14,19)/t8-/m1/s1
InChIKeyNTCAZAMJBGQMNP-MRVPVSSYSA-N
XLogP2.85
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 6546584
tert-butyl (3R)-3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 99808947
tert-butyl 3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 91642978
tert-butyl 3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 57080110
tert-butyl 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 75481436
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
CID 155904354
tert-butyl 3-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 71250559
4-methyl-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-1,3-oxazole-5-carboxylic acid
CID 125452079
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(6-aminopyridazin-3-yl)piperidine-1-carboxylate
CID 172992144

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate (CID 100651003) is tert-butyl (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](c2n[nH]c(=S)o2)C1.
What is the InChIKey of tert-butyl (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate?
The InChIKey is NTCAZAMJBGQMNP-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-12(2,3)18-11(16)15-6-4-5-8(7-15)9-13-14-10(19)17-9/h8H,4-7H2,1-3H3,(H,14,19)/t8-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate?
tert-butyl (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate has a molecular weight of 285.37 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 100651003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).