tert-butyl (4S)-2,2-dimethyl-4-(3-phenylpropa-1,2-dienyl)-1,3-oxazolidine-3-carboxylate

C19H25NO3 — CID 134901412

IUPACtert-butyl (4S)-2,2-dimethyl-4-(3-phenylpropa-1,2-dienyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C=C=Cc2ccccc2)COC1(C)C
InChIInChI=1S/C19H25NO3/c1-18(2,3)23-17(21)20-16(14-22-19(20,4)5)13-9-12-15-10-7-6-8-11-15/h6-8,10-13,16H,14H2,1-5H3/t9?,16-/m0/s1
InChIKeyBIJCRUPAVDBQQA-BLSTVPOUSA-N
MW315.41 g/mol
LogP4.23
Rot. Bonds2

About tert-butyl (4S)-2,2-dimethyl-4-(3-phenylpropa-1,2-dienyl)-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-(3-phenylpropa-1,2-dienyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 134901412) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-(3-phenylpropa-1,2-dienyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-(3-phenylpropa-1,2-dienyl)-1,3-oxazolidine-3-carboxylate
PubChem CID134901412
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-(3-phenylpropa-1,2-dienyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](C=C=Cc2ccccc2)COC1(C)C
InChIInChI=1S/C19H25NO3/c1-18(2,3)23-17(21)20-16(14-22-19(20,4)5)13-9-12-15-10-7-6-8-11-15/h6-8,10-13,16H,14H2,1-5H3/t9?,16-/m0/s1
InChIKeyBIJCRUPAVDBQQA-BLSTVPOUSA-N
XLogP4.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Fenpipalone
CID 30822
tert-butyl (E)-2-(3-(4-fluorophenyl)allyl)pyrrolidine-1-carboxylate
CID 19367165
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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 (4S)-2,2-dimethyl-4-(3-phenylpropa-1,2-dienyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-(3-phenylpropa-1,2-dienyl)-1,3-oxazolidine-3-carboxylate (CID 134901412) is tert-butyl (4S)-2,2-dimethyl-4-(3-phenylpropa-1,2-dienyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-(3-phenylpropa-1,2-dienyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-(3-phenylpropa-1,2-dienyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](C=C=Cc2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-(3-phenylpropa-1,2-dienyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is BIJCRUPAVDBQQA-BLSTVPOUSA-N. The full InChI is InChI=1S/C19H25NO3/c1-18(2,3)23-17(21)20-16(14-22-19(20,4)5)13-9-12-15-10-7-6-8-11-15/h6-8,10-13,16H,14H2,1-5H3/t9?,16-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-(3-phenylpropa-1,2-dienyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-(3-phenylpropa-1,2-dienyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-(3-phenylpropa-1,2-dienyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134901412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).