tert-butyl [(1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl] carbonate

C19H34N2O6Si — CID 67798328

IUPACtert-butyl [(1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1C[C@@H](CC(=O)CO[Si](C)(C)C(C)(C)C)[C@H]2NC(=O)[C@H]21
InChIInChI=1S/C19H34N2O6Si/c1-18(2,3)26-17(24)27-21-10-12(14-15(21)16(23)20-14)9-13(22)11-25-28(7,8)19(4,5)6/h12,14-15H,9-11H2,1-8H3,(H,20,23)/t12-,14-,15+/m1/s1
InChIKeyNKMADEVBYHXKJW-YUELXQCFSA-N
MW414.58 g/mol
LogP2.63
Rot. Bonds6

About tert-butyl [(1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl] carbonate

tert-butyl [(1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl] carbonate (PubChem CID 67798328) has the molecular formula C19H34N2O6Si and a molecular weight of 414.58 g/mol. Its IUPAC name is tert-butyl [(1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl] carbonate
PubChem CID67798328
Molecular FormulaC19H34N2O6Si
Molecular Weight414.58 g/mol
Exact Mass414.22
IUPAC Nametert-butyl [(1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1C[C@@H](CC(=O)CO[Si](C)(C)C(C)(C)C)[C@H]2NC(=O)[C@H]21
InChIInChI=1S/C19H34N2O6Si/c1-18(2,3)26-17(24)27-21-10-12(14-15(21)16(23)20-14)9-13(22)11-25-28(7,8)19(4,5)6/h12,14-15H,9-11H2,1-8H3,(H,20,23)/t12-,14-,15+/m1/s1
InChIKeyNKMADEVBYHXKJW-YUELXQCFSA-N
XLogP2.63
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl] carbonate?
The IUPAC name of tert-butyl [(1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl] carbonate (CID 67798328) is tert-butyl [(1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [(1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl] carbonate?
The canonical SMILES for tert-butyl [(1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl] carbonate is CC(C)(C)OC(=O)ON1C[C@@H](CC(=O)CO[Si](C)(C)C(C)(C)C)[C@H]2NC(=O)[C@H]21.
What is the InChIKey of tert-butyl [(1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl] carbonate?
The InChIKey is NKMADEVBYHXKJW-YUELXQCFSA-N. The full InChI is InChI=1S/C19H34N2O6Si/c1-18(2,3)26-17(24)27-21-10-12(14-15(21)16(23)20-14)9-13(22)11-25-28(7,8)19(4,5)6/h12,14-15H,9-11H2,1-8H3,(H,20,23)/t12-,14-,15+/m1/s1.
What are the key properties of tert-butyl [(1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl] carbonate?
tert-butyl [(1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl] carbonate has a molecular weight of 414.58 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(1S,4R,5R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-oxopropyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl] carbonate is sourced from PubChem (CID 67798328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).