tert-butyl (4R,5R)-4-ethynyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C13H21NO3 — CID 12970128

IUPACtert-butyl (4R,5R)-4-ethynyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC#C[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-8-10-9(2)16-13(6,7)14(10)11(15)17-12(3,4)5/h1,9-10H,2-7H3/t9-,10-/m1/s1
InChIKeyKKGWTCIJHCXRTO-NXEZZACHSA-N
MW239.31 g/mol
LogP2.38
Rot. Bonds

About tert-butyl (4R,5R)-4-ethynyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5R)-4-ethynyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 12970128) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (4R,5R)-4-ethynyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-4-ethynyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID12970128
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (4R,5R)-4-ethynyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC#C[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-8-10-9(2)16-13(6,7)14(10)11(15)17-12(3,4)5/h1,9-10H,2-7H3/t9-,10-/m1/s1
InChIKeyKKGWTCIJHCXRTO-NXEZZACHSA-N
XLogP2.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-4-ethynyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-4-ethynyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 12970128) is tert-butyl (4R,5R)-4-ethynyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-4-ethynyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-4-ethynyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is C#C[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,5R)-4-ethynyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is KKGWTCIJHCXRTO-NXEZZACHSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8-10-9(2)16-13(6,7)14(10)11(15)17-12(3,4)5/h1,9-10H,2-7H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (4R,5R)-4-ethynyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5R)-4-ethynyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-4-ethynyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 12970128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).