tert-butyl (4S)-4-ethynyl-2,2-dimethyloxadiazolidin-2-ium-3-carboxylate

C11H19N2O3+ — CID 59982279

IUPACtert-butyl (4S)-4-ethynyl-2,2-dimethyloxadiazolidin-2-ium-3-carboxylate
SMILESC#C[C@H]1CO[N+](C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19N2O3/c1-7-9-8-15-13(5,6)12(9)10(14)16-11(2,3)4/h1,9H,8H2,2-6H3/q+1/t9-/m0/s1
InChIKeyYBQAVHVJIBEXPN-VIFPVBQESA-N
MW227.28 g/mol
LogP1.16
Rot. Bonds

About tert-butyl (4S)-4-ethynyl-2,2-dimethyloxadiazolidin-2-ium-3-carboxylate

tert-butyl (4S)-4-ethynyl-2,2-dimethyloxadiazolidin-2-ium-3-carboxylate (PubChem CID 59982279) has the molecular formula C11H19N2O3+ and a molecular weight of 227.28 g/mol. Its IUPAC name is tert-butyl (4S)-4-ethynyl-2,2-dimethyloxadiazolidin-2-ium-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-ethynyl-2,2-dimethyloxadiazolidin-2-ium-3-carboxylate
PubChem CID59982279
Molecular FormulaC11H19N2O3+
Molecular Weight227.28 g/mol
Exact Mass227.14
IUPAC Nametert-butyl (4S)-4-ethynyl-2,2-dimethyloxadiazolidin-2-ium-3-carboxylate
SMILESC#C[C@H]1CO[N+](C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19N2O3/c1-7-9-8-15-13(5,6)12(9)10(14)16-11(2,3)4/h1,9H,8H2,2-6H3/q+1/t9-/m0/s1
InChIKeyYBQAVHVJIBEXPN-VIFPVBQESA-N
XLogP1.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,6R)-2-ethynyl-6-methylpiperazine-1-carboxylate
CID 138461253
tert-butyl (2R)-2-ethynylpyrrolidine-1-carboxylate
CID 10262067
tert-butyl (3R,5S)-3-ethynyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 170396660
tert-butyl (2S,4R)-2-ethynyl-4-methylpyrrolidine-1-carboxylate
CID 142989299
tert-butyl (2S)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 165431148
tert-butyl (2R)-2-ethynyl-4,4-difluoropyrrolidine-1-carboxylate
CID 163224641
tert-butyl (2R,6S)-2-ethynyl-6-methyl-4-oxopiperidine-1-carboxylate
CID 135158935
tert-butyl 4-cyclopropyl-3-ethynylpiperazine-1-carboxylate
CID 170903615
tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate
CID 131181510
tert-butyl 3-ethynyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 91539868
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
azane;tert-butyl 3-ethynylpyrrolidine-1-carboxylate
CID 175207277

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-ethynyl-2,2-dimethyloxadiazolidin-2-ium-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-ethynyl-2,2-dimethyloxadiazolidin-2-ium-3-carboxylate (CID 59982279) is tert-butyl (4S)-4-ethynyl-2,2-dimethyloxadiazolidin-2-ium-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-ethynyl-2,2-dimethyloxadiazolidin-2-ium-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-ethynyl-2,2-dimethyloxadiazolidin-2-ium-3-carboxylate is C#C[C@H]1CO[N+](C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-ethynyl-2,2-dimethyloxadiazolidin-2-ium-3-carboxylate?
The InChIKey is YBQAVHVJIBEXPN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19N2O3/c1-7-9-8-15-13(5,6)12(9)10(14)16-11(2,3)4/h1,9H,8H2,2-6H3/q+1/t9-/m0/s1.
What are the key properties of tert-butyl (4S)-4-ethynyl-2,2-dimethyloxadiazolidin-2-ium-3-carboxylate?
tert-butyl (4S)-4-ethynyl-2,2-dimethyloxadiazolidin-2-ium-3-carboxylate has a molecular weight of 227.28 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-ethynyl-2,2-dimethyloxadiazolidin-2-ium-3-carboxylate is sourced from PubChem (CID 59982279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).