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

C13H21NO4 — CID 42642988

IUPACtert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](/C=C/C=O)COC1(C)C
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-10(7-6-8-15)9-17-13(14,4)5/h6-8,10H,9H2,1-5H3/b7-6+/t10-/m1/s1
InChIKeyROAVWYSPRJUVIG-VQCYPWCPSA-N
MW255.31 g/mol
LogP2.11
Rot. Bonds2

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

tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 42642988) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate
PubChem CID42642988
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](/C=C/C=O)COC1(C)C
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-10(7-6-8-15)9-17-13(14,4)5/h6-8,10H,9H2,1-5H3/b7-6+/t10-/m1/s1
InChIKeyROAVWYSPRJUVIG-VQCYPWCPSA-N
XLogP2.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate (CID 42642988) is tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](/C=C/C=O)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is ROAVWYSPRJUVIG-VQCYPWCPSA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-10(7-6-8-15)9-17-13(14,4)5/h6-8,10H,9H2,1-5H3/b7-6+/t10-/m1/s1.
What are the key properties of tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2,2-dimethyl-4-[(E)-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 42642988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).