tert-butyl (2S,4R)-2-[1-azido-3-(oxan-2-yloxy)propan-2-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

C23H44N4O5Si — CID 10576854

IUPACtert-butyl (2S,4R)-2-[1-azido-3-(oxan-2-yloxy)propan-2-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(CN=[N+]=[N-])COC1CCCCO1
InChIInChI=1S/C23H44N4O5Si/c1-22(2,3)31-21(28)27-15-18(32-33(7,8)23(4,5)6)13-19(27)17(14-25-26-24)16-30-20-11-9-10-12-29-20/h17-20H,9-16H2,1-8H3/t17?,18-,19+,20?/m1/s1
InChIKeyJFDXRLLPEQBYAB-KAXARAQCSA-N
MW484.71 g/mol
LogP5.86
Rot. Bonds8

About tert-butyl (2S,4R)-2-[1-azido-3-(oxan-2-yloxy)propan-2-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[1-azido-3-(oxan-2-yloxy)propan-2-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 10576854) has the molecular formula C23H44N4O5Si and a molecular weight of 484.71 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[1-azido-3-(oxan-2-yloxy)propan-2-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[1-azido-3-(oxan-2-yloxy)propan-2-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
PubChem CID10576854
Molecular FormulaC23H44N4O5Si
Molecular Weight484.71 g/mol
Exact Mass484.31
IUPAC Nametert-butyl (2S,4R)-2-[1-azido-3-(oxan-2-yloxy)propan-2-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(CN=[N+]=[N-])COC1CCCCO1
InChIInChI=1S/C23H44N4O5Si/c1-22(2,3)31-21(28)27-15-18(32-33(7,8)23(4,5)6)13-19(27)17(14-25-26-24)16-30-20-11-9-10-12-29-20/h17-20H,9-16H2,1-8H3/t17?,18-,19+,20?/m1/s1
InChIKeyJFDXRLLPEQBYAB-KAXARAQCSA-N
XLogP5.86
TPSA105.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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(2R,3R)-3-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 90091054

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[1-azido-3-(oxan-2-yloxy)propan-2-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[1-azido-3-(oxan-2-yloxy)propan-2-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (CID 10576854) is tert-butyl (2S,4R)-2-[1-azido-3-(oxan-2-yloxy)propan-2-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[1-azido-3-(oxan-2-yloxy)propan-2-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[1-azido-3-(oxan-2-yloxy)propan-2-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(CN=[N+]=[N-])COC1CCCCO1.
What is the InChIKey of tert-butyl (2S,4R)-2-[1-azido-3-(oxan-2-yloxy)propan-2-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The InChIKey is JFDXRLLPEQBYAB-KAXARAQCSA-N. The full InChI is InChI=1S/C23H44N4O5Si/c1-22(2,3)31-21(28)27-15-18(32-33(7,8)23(4,5)6)13-19(27)17(14-25-26-24)16-30-20-11-9-10-12-29-20/h17-20H,9-16H2,1-8H3/t17?,18-,19+,20?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[1-azido-3-(oxan-2-yloxy)propan-2-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[1-azido-3-(oxan-2-yloxy)propan-2-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 484.71 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[1-azido-3-(oxan-2-yloxy)propan-2-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 10576854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).