tert-butyl (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C13H21NO4 — CID 10978038

IUPACtert-butyl (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC#C[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-7-10(15)9-8-17-13(5,6)14(9)11(16)18-12(2,3)4/h1,9-10,15H,8H2,2-6H3/t9-,10+/m0/s1
InChIKeyZQKGOBZDKLCXMB-VHSXEESVSA-N
MW255.31 g/mol
LogP1.35
Rot. Bonds1

About tert-butyl (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 10978038) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID10978038
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC#C[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO4/c1-7-10(15)9-8-17-13(5,6)14(9)11(16)18-12(2,3)4/h1,9-10,15H,8H2,2-6H3/t9-,10+/m0/s1
InChIKeyZQKGOBZDKLCXMB-VHSXEESVSA-N
XLogP1.35
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 10978038) is tert-butyl (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C#C[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZQKGOBZDKLCXMB-VHSXEESVSA-N. The full InChI is InChI=1S/C13H21NO4/c1-7-10(15)9-8-17-13(5,6)14(9)11(16)18-12(2,3)4/h1,9-10,15H,8H2,2-6H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10978038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).