tert-butyl (4R)-4-[(E,1R)-4-ethoxy-1-hydroxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C16H27NO6 — CID 135001478

IUPACtert-butyl (4R)-4-[(E,1R)-4-ethoxy-1-hydroxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)/C=C/[C@@H](O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO6/c1-7-21-13(19)9-8-12(18)11-10-22-16(5,6)17(11)14(20)23-15(2,3)4/h8-9,11-12,18H,7,10H2,1-6H3/b9-8+/t11-,12-/m1/s1
InChIKeyKFPINTJWIYBACP-SVKHLYGUSA-N
MW329.39 g/mol
LogP1.84
Rot. Bonds4

About tert-butyl (4R)-4-[(E,1R)-4-ethoxy-1-hydroxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(E,1R)-4-ethoxy-1-hydroxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 135001478) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(E,1R)-4-ethoxy-1-hydroxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(E,1R)-4-ethoxy-1-hydroxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID135001478
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Nametert-butyl (4R)-4-[(E,1R)-4-ethoxy-1-hydroxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)/C=C/[C@@H](O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO6/c1-7-21-13(19)9-8-12(18)11-10-22-16(5,6)17(11)14(20)23-15(2,3)4/h8-9,11-12,18H,7,10H2,1-6H3/b9-8+/t11-,12-/m1/s1
InChIKeyKFPINTJWIYBACP-SVKHLYGUSA-N
XLogP1.84
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(E,1R)-4-ethoxy-1-hydroxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(E,1R)-4-ethoxy-1-hydroxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 135001478) is tert-butyl (4R)-4-[(E,1R)-4-ethoxy-1-hydroxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(E,1R)-4-ethoxy-1-hydroxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(E,1R)-4-ethoxy-1-hydroxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)/C=C/[C@@H](O)[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(E,1R)-4-ethoxy-1-hydroxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is KFPINTJWIYBACP-SVKHLYGUSA-N. The full InChI is InChI=1S/C16H27NO6/c1-7-21-13(19)9-8-12(18)11-10-22-16(5,6)17(11)14(20)23-15(2,3)4/h8-9,11-12,18H,7,10H2,1-6H3/b9-8+/t11-,12-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(E,1R)-4-ethoxy-1-hydroxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(E,1R)-4-ethoxy-1-hydroxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 329.39 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(E,1R)-4-ethoxy-1-hydroxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 135001478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).