tert-butyl 3-azido-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopyrrolidine-1-carboxylate

C24H43N5O6Si — CID 18657848

IUPACtert-butyl 3-azido-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C(N=[N+]=[N-])C1=O
InChIInChI=1S/C24H43N5O6Si/c1-22(2,3)33-20(31)28-13-15(35-36(10,11)24(7,8)9)12-17(28)16-14-29(19(30)18(16)26-27-25)21(32)34-23(4,5)6/h15-18H,12-14H2,1-11H3/t15-,16?,17+,18?/m1/s1
InChIKeyCYBZVZVTMVFKQW-ZLZJIPBDSA-N
MW525.72 g/mol
LogP5.46
Rot. Bonds4

About tert-butyl 3-azido-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopyrrolidine-1-carboxylate

tert-butyl 3-azido-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopyrrolidine-1-carboxylate (PubChem CID 18657848) has the molecular formula C24H43N5O6Si and a molecular weight of 525.72 g/mol. Its IUPAC name is tert-butyl 3-azido-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-azido-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopyrrolidine-1-carboxylate
PubChem CID18657848
Molecular FormulaC24H43N5O6Si
Molecular Weight525.72 g/mol
Exact Mass525.30
IUPAC Nametert-butyl 3-azido-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C(N=[N+]=[N-])C1=O
InChIInChI=1S/C24H43N5O6Si/c1-22(2,3)33-20(31)28-13-15(35-36(10,11)24(7,8)9)12-17(28)16-14-29(19(30)18(16)26-27-25)21(32)34-23(4,5)6/h15-18H,12-14H2,1-11H3/t15-,16?,17+,18?/m1/s1
InChIKeyCYBZVZVTMVFKQW-ZLZJIPBDSA-N
XLogP5.46
TPSA134.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-azido-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-azido-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopyrrolidine-1-carboxylate (CID 18657848) is tert-butyl 3-azido-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-azido-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-azido-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C(N=[N+]=[N-])C1=O.
What is the InChIKey of tert-butyl 3-azido-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is CYBZVZVTMVFKQW-ZLZJIPBDSA-N. The full InChI is InChI=1S/C24H43N5O6Si/c1-22(2,3)33-20(31)28-13-15(35-36(10,11)24(7,8)9)12-17(28)16-14-29(19(30)18(16)26-27-25)21(32)34-23(4,5)6/h15-18H,12-14H2,1-11H3/t15-,16?,17+,18?/m1/s1.
What are the key properties of tert-butyl 3-azido-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopyrrolidine-1-carboxylate?
tert-butyl 3-azido-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 525.72 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-azido-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 18657848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).