tert-butyl (4R)-4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C15H25NO5 — CID 102213724

IUPACtert-butyl (4R)-4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)/C=C\[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5/c1-7-19-12(17)9-8-11-10-20-15(5,6)16(11)13(18)21-14(2,3)4/h8-9,11H,7,10H2,1-6H3/b9-8-/t11-/m1/s1
InChIKeyOFUWDLHCVDWULD-TYBABMIJSA-N
MW299.37 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl (4R)-4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 102213724) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID102213724
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Nametert-butyl (4R)-4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)/C=C\[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO5/c1-7-19-12(17)9-8-11-10-20-15(5,6)16(11)13(18)21-14(2,3)4/h8-9,11H,7,10H2,1-6H3/b9-8-/t11-/m1/s1
InChIKeyOFUWDLHCVDWULD-TYBABMIJSA-N
XLogP2.48
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.48
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 (4R)-4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 102213724) is tert-butyl (4R)-4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)/C=C\[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is OFUWDLHCVDWULD-TYBABMIJSA-N. The full InChI is InChI=1S/C15H25NO5/c1-7-19-12(17)9-8-11-10-20-15(5,6)16(11)13(18)21-14(2,3)4/h8-9,11H,7,10H2,1-6H3/b9-8-/t11-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(Z)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102213724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).