tert-butyl (4S)-2,2-dimethyl-4-[(1S)-1-phenyl-3-trimethylsilylprop-2-ynyl]-1,3-oxazolidine-3-carboxylate

C22H33NO3Si — CID 134901436

IUPACtert-butyl (4S)-2,2-dimethyl-4-[(1S)-1-phenyl-3-trimethylsilylprop-2-ynyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@H](C#C[Si](C)(C)C)c2ccccc2)COC1(C)C
InChIInChI=1S/C22H33NO3Si/c1-21(2,3)26-20(24)23-19(16-25-22(23,4)5)18(14-15-27(6,7)8)17-12-10-9-11-13-17/h9-13,18-19H,16H2,1-8H3/t18-,19-/m1/s1
InChIKeyAPCXQPGRHJYAHJ-RTBURBONSA-N
MW387.60 g/mol
LogP5.02
Rot. Bonds2

About tert-butyl (4S)-2,2-dimethyl-4-[(1S)-1-phenyl-3-trimethylsilylprop-2-ynyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2,2-dimethyl-4-[(1S)-1-phenyl-3-trimethylsilylprop-2-ynyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 134901436) has the molecular formula C22H33NO3Si and a molecular weight of 387.60 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[(1S)-1-phenyl-3-trimethylsilylprop-2-ynyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[(1S)-1-phenyl-3-trimethylsilylprop-2-ynyl]-1,3-oxazolidine-3-carboxylate
PubChem CID134901436
Molecular FormulaC22H33NO3Si
Molecular Weight387.60 g/mol
Exact Mass387.22
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[(1S)-1-phenyl-3-trimethylsilylprop-2-ynyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@H](C#C[Si](C)(C)C)c2ccccc2)COC1(C)C
InChIInChI=1S/C22H33NO3Si/c1-21(2,3)26-20(24)23-19(16-25-22(23,4)5)18(14-15-27(6,7)8)17-12-10-9-11-13-17/h9-13,18-19H,16H2,1-8H3/t18-,19-/m1/s1
InChIKeyAPCXQPGRHJYAHJ-RTBURBONSA-N
XLogP5.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.60
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[(E)-8-(4-phenylphenyl)oct-7-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145971565
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
(4R)-4-benzyl-3-[(2R,3E)-2-methyl-5-(trimethylsilyl)pent-3-enoyl]-1,3-oxazolidin-2-one
CID 57801802
(4S)-4-benzyl-3,5,5-trimethyl-1,3-oxazolidin-2-one
CID 59426817
(4R)-4-benzyl-3-prop-1-ynyl-1,3-oxazolidin-2-one
CID 134922766
(4S)-4-benzyl-3-[(Z)-2-phenyl-2-triethylsilylethenyl]-1,3-oxazolidin-2-one
CID 141535283
2-Methyl-3-(r)-((tert-butyldimethylsilyloxy)methyl)-4-(s)-(3-fluorophenyl)-1-tert-butoxycarbonylpyrrolidine
CID 20664067
3-(r)-((Tert-butyldimethylsilyloxy)methyl)-4-(s)-(3-fluorophenyl)-1-tert-butoxycarbonylpyrrolidine
CID 20664105
Tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)-2-methylpyrrolidine-1-carboxylate
CID 21193120
Tert-butyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 21912714
Tert-butyl 4-(fluoromethyl)-2,2-dimethyl-5-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 23570630
tert-butyl (4S,5S)-4-benzyl-2-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
CID 57274905

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(1S)-1-phenyl-3-trimethylsilylprop-2-ynyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(1S)-1-phenyl-3-trimethylsilylprop-2-ynyl]-1,3-oxazolidine-3-carboxylate (CID 134901436) is tert-butyl (4S)-2,2-dimethyl-4-[(1S)-1-phenyl-3-trimethylsilylprop-2-ynyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[(1S)-1-phenyl-3-trimethylsilylprop-2-ynyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[(1S)-1-phenyl-3-trimethylsilylprop-2-ynyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H]([C@H](C#C[Si](C)(C)C)c2ccccc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[(1S)-1-phenyl-3-trimethylsilylprop-2-ynyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is APCXQPGRHJYAHJ-RTBURBONSA-N. The full InChI is InChI=1S/C22H33NO3Si/c1-21(2,3)26-20(24)23-19(16-25-22(23,4)5)18(14-15-27(6,7)8)17-12-10-9-11-13-17/h9-13,18-19H,16H2,1-8H3/t18-,19-/m1/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[(1S)-1-phenyl-3-trimethylsilylprop-2-ynyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[(1S)-1-phenyl-3-trimethylsilylprop-2-ynyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 387.60 g/mol, XLogP of 5.02, 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-[(1S)-1-phenyl-3-trimethylsilylprop-2-ynyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134901436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).