tert-butyl (4S,5S)-5-but-3-enyl-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C29H57NO4Si — CID 22882487

IUPACtert-butyl (4S,5S)-5-but-3-enyl-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CCC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)(C)CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H57NO4Si/c1-15-16-17-25-24(30(29(13,14)33-25)26(31)34-27(8,9)10)20-28(11,12)18-19-32-35(21(2)3,22(4)5)23(6)7/h15,21-25H,1,16-20H2,2-14H3/t24-,25-/m0/s1
InChIKeyNAQHUTORYQRUDB-DQEYMECFSA-N
MW511.86 g/mol
LogP8.69
Rot. Bonds12

About tert-butyl (4S,5S)-5-but-3-enyl-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-5-but-3-enyl-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 22882487) has the molecular formula C29H57NO4Si and a molecular weight of 511.86 g/mol. Its IUPAC name is tert-butyl (4S,5S)-5-but-3-enyl-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-5-but-3-enyl-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID22882487
Molecular FormulaC29H57NO4Si
Molecular Weight511.86 g/mol
Exact Mass511.41
IUPAC Nametert-butyl (4S,5S)-5-but-3-enyl-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CCC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)(C)CCO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C29H57NO4Si/c1-15-16-17-25-24(30(29(13,14)33-25)26(31)34-27(8,9)10)20-28(11,12)18-19-32-35(21(2)3,22(4)5)23(6)7/h15,21-25H,1,16-20H2,2-14H3/t24-,25-/m0/s1
InChIKeyNAQHUTORYQRUDB-DQEYMECFSA-N
XLogP8.69
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.86
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-5-but-3-enyl-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-5-but-3-enyl-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 22882487) is tert-butyl (4S,5S)-5-but-3-enyl-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-5-but-3-enyl-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-5-but-3-enyl-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=CCC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)(C)CCO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl (4S,5S)-5-but-3-enyl-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is NAQHUTORYQRUDB-DQEYMECFSA-N. The full InChI is InChI=1S/C29H57NO4Si/c1-15-16-17-25-24(30(29(13,14)33-25)26(31)34-27(8,9)10)20-28(11,12)18-19-32-35(21(2)3,22(4)5)23(6)7/h15,21-25H,1,16-20H2,2-14H3/t24-,25-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-5-but-3-enyl-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-5-but-3-enyl-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 511.86 g/mol, XLogP of 8.69, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-5-but-3-enyl-4-[2,2-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 22882487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).