tert-butyl (4S)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C29H41NO4Si — CID 134840091

IUPACtert-butyl (4S)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H41NO4Si/c1-10-25(24-21-32-29(8,9)30(24)26(31)33-27(2,3)4)34-35(28(5,6)7,22-17-13-11-14-18-22)23-19-15-12-16-20-23/h10-20,24-25H,1,21H2,2-9H3/t24-,25-/m0/s1
InChIKeyGKVSADKZXNNJIJ-DQEYMECFSA-N
MW495.74 g/mol
LogP5.49
Rot. Bonds6

About tert-butyl (4S)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134840091) has the molecular formula C29H41NO4Si and a molecular weight of 495.74 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134840091
Molecular FormulaC29H41NO4Si
Molecular Weight495.74 g/mol
Exact Mass495.28
IUPAC Nametert-butyl (4S)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H41NO4Si/c1-10-25(24-21-32-29(8,9)30(24)26(31)33-27(2,3)4)34-35(28(5,6)7,22-17-13-11-14-18-22)23-19-15-12-16-20-23/h10-20,24-25H,1,21H2,2-9H3/t24-,25-/m0/s1
InChIKeyGKVSADKZXNNJIJ-DQEYMECFSA-N
XLogP5.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.74
LogP ≤ 55.49
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)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134840091) is tert-butyl (4S)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=C[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GKVSADKZXNNJIJ-DQEYMECFSA-N. The full InChI is InChI=1S/C29H41NO4Si/c1-10-25(24-21-32-29(8,9)30(24)26(31)33-27(2,3)4)34-35(28(5,6)7,22-17-13-11-14-18-22)23-19-15-12-16-20-23/h10-20,24-25H,1,21H2,2-9H3/t24-,25-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 495.74 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134840091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).