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

C11H17N3O3S — CID 6546584

IUPACtert-butyl (2S)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1n[nH]c(=S)o1
InChIInChI=1S/C11H17N3O3S/c1-11(2,3)17-10(15)14-6-4-5-7(14)8-12-13-9(18)16-8/h7H,4-6H2,1-3H3,(H,13,18)/t7-/m0/s1
InChIKeyVGGMWALYBMDYCA-ZETCQYMHSA-N
MW271.34 g/mol
LogP2.80
Rot. Bonds1

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

tert-butyl (2S)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 6546584) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID6546584
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Nametert-butyl (2S)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1n[nH]c(=S)o1
InChIInChI=1S/C11H17N3O3S/c1-11(2,3)17-10(15)14-6-4-5-7(14)8-12-13-9(18)16-8/h7H,4-6H2,1-3H3,(H,13,18)/t7-/m0/s1
InChIKeyVGGMWALYBMDYCA-ZETCQYMHSA-N
XLogP2.80
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.80
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 (3R)-3-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 100651003
tert-butyl (2S)-2-(5-amino-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 97057062
5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid
CID 10851449
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 99978628
methyl 5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
CID 10542976
tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
CID 53468363
tert-butyl (2S)-2-(3-amino-1H-pyrazol-5-yl)pyrrolidine-1-carboxylate
CID 73424849
tert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 4554054
tert-butyl (2S)-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate;5-[(2S)-pyrrolidin-2-yl]-3H-1,3,4-oxadiazol-2-one
CID 159167898
tert-butyl 2-(4,5-diiodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 66982217
tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 122170287

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate (CID 6546584) is tert-butyl (2S)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1n[nH]c(=S)o1.
What is the InChIKey of tert-butyl (2S)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is VGGMWALYBMDYCA-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-11(2,3)17-10(15)14-6-4-5-7(14)8-12-13-9(18)16-8/h7H,4-6H2,1-3H3,(H,13,18)/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 271.34 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 6546584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).