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

C15H24N2O3 — CID 118494576

IUPACtert-butyl (4S)-4-[(E)-4-cyanobut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC/C=C/C#N)COC1(C)C
InChIInChI=1S/C15H24N2O3/c1-14(2,3)20-13(18)17-12(9-7-6-8-10-16)11-19-15(17,4)5/h6,8,12H,7,9,11H2,1-5H3/b8-6+/t12-/m0/s1
InChIKeyNCCUBXXNPSSVIF-WMADIVHISA-N
MW280.37 g/mol
LogP3.22
Rot. Bonds3

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

tert-butyl (4S)-4-[(E)-4-cyanobut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 118494576) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(E)-4-cyanobut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(E)-4-cyanobut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID118494576
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Nametert-butyl (4S)-4-[(E)-4-cyanobut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC/C=C/C#N)COC1(C)C
InChIInChI=1S/C15H24N2O3/c1-14(2,3)20-13(18)17-12(9-7-6-8-10-16)11-19-15(17,4)5/h6,8,12H,7,9,11H2,1-5H3/b8-6+/t12-/m0/s1
InChIKeyNCCUBXXNPSSVIF-WMADIVHISA-N
XLogP3.22
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-[(E)-4-cyanobut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4R)-4-[(Z)-5-ethoxy-5-oxopent-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100981189
tert-butyl (4S)-4-but-3-enyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10923119
tert-butyl (4S)-4-[(Z)-4-fluoro-4-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58606454
3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
CID 10635974
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 58893797
tert-butyl (4R)-4-[(E)-4-methoxy-4-oxobut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10851696
tert-butyl (4R)-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 101170002
tert-butyl 4-(4-ethoxy-4-oxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 137333252
tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23650636
tert-butyl (4R)-4-[(E)-4-acetyloxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10686665
tert-butyl (4S)-4-[(2S)-2-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59173161

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(E)-4-cyanobut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(E)-4-cyanobut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 118494576) is tert-butyl (4S)-4-[(E)-4-cyanobut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(E)-4-cyanobut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(E)-4-cyanobut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC/C=C/C#N)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(E)-4-cyanobut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is NCCUBXXNPSSVIF-WMADIVHISA-N. The full InChI is InChI=1S/C15H24N2O3/c1-14(2,3)20-13(18)17-12(9-7-6-8-10-16)11-19-15(17,4)5/h6,8,12H,7,9,11H2,1-5H3/b8-6+/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(E)-4-cyanobut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(E)-4-cyanobut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 280.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(E)-4-cyanobut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 118494576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).