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

C16H27NO5 — CID 134864365

IUPACtert-butyl (4S)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)/C=C/C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO5/c1-7-20-13(18)10-8-9-12-11-21-16(5,6)17(12)14(19)22-15(2,3)4/h8,10,12H,7,9,11H2,1-6H3/b10-8+/t12-/m0/s1
InChIKeyANIYWBGEJZKMAE-OANVXVOSSA-N
MW313.39 g/mol
LogP2.87
Rot. Bonds4

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

tert-butyl (4S)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134864365) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134864365
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Nametert-butyl (4S)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)/C=C/C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO5/c1-7-20-13(18)10-8-9-12-11-21-16(5,6)17(12)14(19)22-15(2,3)4/h8,10,12H,7,9,11H2,1-6H3/b10-8+/t12-/m0/s1
InChIKeyANIYWBGEJZKMAE-OANVXVOSSA-N
XLogP2.87
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4S)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134864365) is tert-butyl (4S)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)/C=C/C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ANIYWBGEJZKMAE-OANVXVOSSA-N. The full InChI is InChI=1S/C16H27NO5/c1-7-20-13(18)10-8-9-12-11-21-16(5,6)17(12)14(19)22-15(2,3)4/h8,10,12H,7,9,11H2,1-6H3/b10-8+/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 313.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(E)-4-ethoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134864365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).