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

C13H23NO4 — CID 162401748

IUPACtert-butyl (4S,5R)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-8(15)10-9(2)17-13(6,7)14(10)11(16)18-12(3,4)5/h9-10H,1-7H3/t9-,10-/m1/s1
InChIKeyGFJLXAQLAGTFTA-NXEZZACHSA-N
MW257.33 g/mol
LogP2.34
Rot. Bonds1

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

tert-butyl (4S,5R)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 162401748) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID162401748
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl (4S,5R)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-8(15)10-9(2)17-13(6,7)14(10)11(16)18-12(3,4)5/h9-10H,1-7H3/t9-,10-/m1/s1
InChIKeyGFJLXAQLAGTFTA-NXEZZACHSA-N
XLogP2.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 162401748) is tert-butyl (4S,5R)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is CC(=O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GFJLXAQLAGTFTA-NXEZZACHSA-N. The full InChI is InChI=1S/C13H23NO4/c1-8(15)10-9(2)17-13(6,7)14(10)11(16)18-12(3,4)5/h9-10H,1-7H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-acetyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 162401748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).