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

C29H57NO4Si — CID 11071289

IUPACtert-butyl (4S)-2,2-dimethyl-4-[(Z)-1-trimethylsilyloxyhexadec-1-enyl]-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCC/C=C(\O[Si](C)(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H57NO4Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(34-35(7,8)9)25-24-32-29(5,6)30(25)27(31)33-28(2,3)4/h23,25H,10-22,24H2,1-9H3/b26-23-/t25-/m0/s1
InChIKeyAPGFRDUHECCRFL-RITGCEONSA-N
MW511.86 g/mol
LogP9.19
Rot. Bonds16

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

tert-butyl (4S)-2,2-dimethyl-4-[(Z)-1-trimethylsilyloxyhexadec-1-enyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 11071289) has the molecular formula C29H57NO4Si and a molecular weight of 511.86 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[(Z)-1-trimethylsilyloxyhexadec-1-enyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[(Z)-1-trimethylsilyloxyhexadec-1-enyl]-1,3-oxazolidine-3-carboxylate
PubChem CID11071289
Molecular FormulaC29H57NO4Si
Molecular Weight511.86 g/mol
Exact Mass511.41
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[(Z)-1-trimethylsilyloxyhexadec-1-enyl]-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCC/C=C(\O[Si](C)(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H57NO4Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(34-35(7,8)9)25-24-32-29(5,6)30(25)27(31)33-28(2,3)4/h23,25H,10-22,24H2,1-9H3/b26-23-/t25-/m0/s1
InChIKeyAPGFRDUHECCRFL-RITGCEONSA-N
XLogP9.19
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.86
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(Z)-1-trimethylsilyloxyhexadec-1-enyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(Z)-1-trimethylsilyloxyhexadec-1-enyl]-1,3-oxazolidine-3-carboxylate (CID 11071289) is tert-butyl (4S)-2,2-dimethyl-4-[(Z)-1-trimethylsilyloxyhexadec-1-enyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[(Z)-1-trimethylsilyloxyhexadec-1-enyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[(Z)-1-trimethylsilyloxyhexadec-1-enyl]-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCCC/C=C(\O[Si](C)(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[(Z)-1-trimethylsilyloxyhexadec-1-enyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is APGFRDUHECCRFL-RITGCEONSA-N. The full InChI is InChI=1S/C29H57NO4Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(34-35(7,8)9)25-24-32-29(5,6)30(25)27(31)33-28(2,3)4/h23,25H,10-22,24H2,1-9H3/b26-23-/t25-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[(Z)-1-trimethylsilyloxyhexadec-1-enyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[(Z)-1-trimethylsilyloxyhexadec-1-enyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 511.86 g/mol, XLogP of 9.19, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-[(Z)-1-trimethylsilyloxyhexadec-1-enyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11071289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).