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

C20H27NO3 — CID 10758741

IUPACtert-butyl (4R)-2,2-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](/C=C/C=C/c2ccccc2)COC1(C)C
InChIInChI=1S/C20H27NO3/c1-19(2,3)24-18(22)21-17(15-23-20(21,4)5)14-10-9-13-16-11-7-6-8-12-16/h6-14,17H,15H2,1-5H3/b13-9+,14-10+/t17-/m1/s1
InChIKeyKCVWMHXDRKXEKZ-PQLSIUDJSA-N
MW329.44 g/mol
LogP4.63
Rot. Bonds3

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

tert-butyl (4R)-2,2-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 10758741) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl (4R)-2,2-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2,2-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-oxazolidine-3-carboxylate
PubChem CID10758741
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Nametert-butyl (4R)-2,2-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](/C=C/C=C/c2ccccc2)COC1(C)C
InChIInChI=1S/C20H27NO3/c1-19(2,3)24-18(22)21-17(15-23-20(21,4)5)14-10-9-13-16-11-7-6-8-12-16/h6-14,17H,15H2,1-5H3/b13-9+,14-10+/t17-/m1/s1
InChIKeyKCVWMHXDRKXEKZ-PQLSIUDJSA-N
XLogP4.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (4R)-2,2-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-oxazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fenpipalone
CID 30822
tert-butyl (E)-2-(3-(4-fluorophenyl)allyl)pyrrolidine-1-carboxylate
CID 19367165
tert-butyl 2-[(E)-2-(2-fluorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 138973295
tert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate
CID 11242774
Tert-butyl 2-[1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate
CID 134853386
tert-butyl (Z)-2-(3-(4-fluorophenyl)allyl)pyrrolidine-1-carboxylate
CID 156025037
tert-butyl (2S)-2-[(Z)-2-fluoro-5-phenylpent-1-enyl]pyrrolidine-1-carboxylate
CID 177852396
tert-butyl 2-[(Z)-1-fluoro-2-(4-methylphenyl)ethenyl]pyrrolidine-1-carboxylate
CID 177852529
(4S)-3-benzyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10704100
tert-butyl (4R)-4-[(E)-2-[tert-butyl(diphenyl)silyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10742825
tert-butyl (4R)-4-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11132182
(2RS)-2-benzyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 3265841

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-2,2-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-oxazolidine-3-carboxylate (CID 10758741) is tert-butyl (4R)-2,2-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2,2-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-2,2-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](/C=C/C=C/c2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-2,2-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is KCVWMHXDRKXEKZ-PQLSIUDJSA-N. The full InChI is InChI=1S/C20H27NO3/c1-19(2,3)24-18(22)21-17(15-23-20(21,4)5)14-10-9-13-16-11-7-6-8-12-16/h6-14,17H,15H2,1-5H3/b13-9+,14-10+/t17-/m1/s1.
What are the key properties of tert-butyl (4R)-2,2-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-2,2-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2,2-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10758741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).