tert-butyl (4R)-4-[(1R,2S)-3-azido-1-[tert-butyl(dimethyl)silyl]oxy-2-cyclopropylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C22H42N4O4Si — CID 86726822

IUPACtert-butyl (4R)-4-[(1R,2S)-3-azido-1-[tert-butyl(dimethyl)silyl]oxy-2-cyclopropylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](CN=[N+]=[N-])C2CC2)COC1(C)C
InChIInChI=1S/C22H42N4O4Si/c1-20(2,3)29-19(27)26-17(14-28-22(26,7)8)18(30-31(9,10)21(4,5)6)16(13-24-25-23)15-11-12-15/h15-18H,11-14H2,1-10H3/t16-,17-,18-/m1/s1
InChIKeyAOGGTPNAILZSBJ-KZNAEPCWSA-N
MW454.69 g/mol
LogP6.09
Rot. Bonds7

About tert-butyl (4R)-4-[(1R,2S)-3-azido-1-[tert-butyl(dimethyl)silyl]oxy-2-cyclopropylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(1R,2S)-3-azido-1-[tert-butyl(dimethyl)silyl]oxy-2-cyclopropylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 86726822) has the molecular formula C22H42N4O4Si and a molecular weight of 454.69 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(1R,2S)-3-azido-1-[tert-butyl(dimethyl)silyl]oxy-2-cyclopropylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(1R,2S)-3-azido-1-[tert-butyl(dimethyl)silyl]oxy-2-cyclopropylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID86726822
Molecular FormulaC22H42N4O4Si
Molecular Weight454.69 g/mol
Exact Mass454.30
IUPAC Nametert-butyl (4R)-4-[(1R,2S)-3-azido-1-[tert-butyl(dimethyl)silyl]oxy-2-cyclopropylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](CN=[N+]=[N-])C2CC2)COC1(C)C
InChIInChI=1S/C22H42N4O4Si/c1-20(2,3)29-19(27)26-17(14-28-22(26,7)8)18(30-31(9,10)21(4,5)6)16(13-24-25-23)15-11-12-15/h15-18H,11-14H2,1-10H3/t16-,17-,18-/m1/s1
InChIKeyAOGGTPNAILZSBJ-KZNAEPCWSA-N
XLogP6.09
TPSA96.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.69
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-3-carboxy-2,2-dimethyl-1,3-oxazolidin-4-yl]-2-cyclopropylpropyl]imino-iminoazanium
CID 90279740
tert-butyl (4R)-4-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10862073
tert-butyl (4R)-4-[(1R)-1,2-dimethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 171108497
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11449120
tert-butyl (4R)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10491379
tert-butyl (4S)-2,2-dimethyl-4-[(1S)-2-oxo-1-triethylsilyloxyethyl]-1,3-oxazolidine-3-carboxylate
CID 88980904
[(2R,3S,4S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-cyclopropyl-1-hydroxypentan-2-yl]carbamic acid
CID 90279636
tert-butyl (2R,3R)-2-(azidomethyl)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 129011342
tert-butyl (4S)-4-[(S)-cyano(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11065036
[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-trifluoroboranuide
CID 135003670
tert-butyl 4-(4-methoxy-4-oxobutan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14523069
tert-butyl (4R)-4-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11392503

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(1R,2S)-3-azido-1-[tert-butyl(dimethyl)silyl]oxy-2-cyclopropylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(1R,2S)-3-azido-1-[tert-butyl(dimethyl)silyl]oxy-2-cyclopropylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 86726822) is tert-butyl (4R)-4-[(1R,2S)-3-azido-1-[tert-butyl(dimethyl)silyl]oxy-2-cyclopropylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(1R,2S)-3-azido-1-[tert-butyl(dimethyl)silyl]oxy-2-cyclopropylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(1R,2S)-3-azido-1-[tert-butyl(dimethyl)silyl]oxy-2-cyclopropylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@H](CN=[N+]=[N-])C2CC2)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(1R,2S)-3-azido-1-[tert-butyl(dimethyl)silyl]oxy-2-cyclopropylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is AOGGTPNAILZSBJ-KZNAEPCWSA-N. The full InChI is InChI=1S/C22H42N4O4Si/c1-20(2,3)29-19(27)26-17(14-28-22(26,7)8)18(30-31(9,10)21(4,5)6)16(13-24-25-23)15-11-12-15/h15-18H,11-14H2,1-10H3/t16-,17-,18-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(1R,2S)-3-azido-1-[tert-butyl(dimethyl)silyl]oxy-2-cyclopropylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(1R,2S)-3-azido-1-[tert-butyl(dimethyl)silyl]oxy-2-cyclopropylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 454.69 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(1R,2S)-3-azido-1-[tert-butyl(dimethyl)silyl]oxy-2-cyclopropylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 86726822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).