tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate

About tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate (PubChem CID 134848021) has the molecular formula C33H43NO5Si and a molecular weight of 561.80 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate
PubChem CID	134848021
Molecular Formula	C33H43NO5Si
Molecular Weight	561.80 g/mol
Exact Mass	561.29
IUPAC Name	tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate
SMILES	CC(C)(C)OC(=O)N1CCC[C@H]1[C@]12C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CCC1=CC(=O)O2
InChI	InChI=1S/C33H43NO5Si/c1-31(2,3)38-30(36)34-21-13-18-28(34)33-23-25(20-19-24(33)22-29(35)37-33)39-40(32(4,5)6,26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-12,14-17,22,25,28H,13,18-21,23H2,1-6H3/t25-,28-,33-/m0/s1
InChIKey	IKEOSISUKYNRMC-RESPRDEJSA-N
XLogP	5.74
TPSA	65.07 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.80
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate (CID 134848021) is tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1[C@]12C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CCC1=CC(=O)O2.

What is the InChIKey of tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate?

The InChIKey is IKEOSISUKYNRMC-RESPRDEJSA-N. The full InChI is InChI=1S/C33H43NO5Si/c1-31(2,3)38-30(36)34-21-13-18-28(34)33-23-25(20-19-24(33)22-29(35)37-33)39-40(32(4,5)6,26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-12,14-17,22,25,28H,13,18-21,23H2,1-6H3/t25-,28-,33-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate has a molecular weight of 561.80 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(6S,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4,5,6,7-tetrahydro-1-benzofuran-7a-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134848021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).