tert-butyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate

C37H47NO7Si — CID 169246119

IUPACtert-butyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCc1cc(OC[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CN2C(=O)OC(C)(C)C)c2c(c1)OC(C)(C)OC2=O
InChIInChI=1S/C37H47NO7Si/c1-25-20-30(32-31(21-25)42-37(8,9)43-33(32)39)41-24-26-22-27(23-38(26)34(40)44-35(2,3)4)45-46(36(5,6)7,28-16-12-10-13-17-28)29-18-14-11-15-19-29/h10-21,26-27H,22-24H2,1-9H3/t26-,27+/m0/s1
InChIKeyORVYEIDBZYTCDP-RRPNLBNLSA-N
MW645.87 g/mol
LogP6.61
Rot. Bonds7

About tert-butyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 169246119) has the molecular formula C37H47NO7Si and a molecular weight of 645.87 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID169246119
Molecular FormulaC37H47NO7Si
Molecular Weight645.87 g/mol
Exact Mass645.31
IUPAC Nametert-butyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCc1cc(OC[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CN2C(=O)OC(C)(C)C)c2c(c1)OC(C)(C)OC2=O
InChIInChI=1S/C37H47NO7Si/c1-25-20-30(32-31(21-25)42-37(8,9)43-33(32)39)41-24-26-22-27(23-38(26)34(40)44-35(2,3)4)45-46(36(5,6)7,28-16-12-10-13-17-28)29-18-14-11-15-19-29/h10-21,26-27H,22-24H2,1-9H3/t26-,27+/m0/s1
InChIKeyORVYEIDBZYTCDP-RRPNLBNLSA-N
XLogP6.61
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.87
LogP ≤ 56.61
H-Bond Donors ≤ 50
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 (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate (CID 169246119) is tert-butyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate is Cc1cc(OC[C@@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CN2C(=O)OC(C)(C)C)c2c(c1)OC(C)(C)OC2=O.
What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is ORVYEIDBZYTCDP-RRPNLBNLSA-N. The full InChI is InChI=1S/C37H47NO7Si/c1-25-20-30(32-31(21-25)42-37(8,9)43-33(32)39)41-24-26-22-27(23-38(26)34(40)44-35(2,3)4)45-46(36(5,6)7,28-16-12-10-13-17-28)29-18-14-11-15-19-29/h10-21,26-27H,22-24H2,1-9H3/t26-,27+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 645.87 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,7-trimethyl-4-oxo-1,3-benzodioxin-5-yl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169246119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).