tert-butyl (2S,3S,4R)-4-acetyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

About tert-butyl (2S,3S,4R)-4-acetyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,3S,4R)-4-acetyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (PubChem CID 11146073) has the molecular formula C31H43NO6Si and a molecular weight of 553.77 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R)-4-acetyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl (2S,3S,4R)-4-acetyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
PubChem CID	11146073
Molecular Formula	C31H43NO6Si
Molecular Weight	553.77 g/mol
Exact Mass	553.29
IUPAC Name	tert-butyl (2S,3S,4R)-4-acetyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILES	COC(=O)C[C@H]1[C@@H](C(C)=O)CN(C(=O)OC(C)(C)C)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChI	InChI=1S/C31H43NO6Si/c1-22(33)26-20-32(29(35)38-30(2,3)4)27(25(26)19-28(34)36-8)21-37-39(31(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,25-27H,19-21H2,1-8H3/t25-,26+,27+/m0/s1
InChIKey	GVRRHKYRXATBSM-OYUWMTPXSA-N
XLogP	4.57
TPSA	82.14 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.77
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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,3S,4R)-4-acetyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,3S,4R)-4-acetyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (CID 11146073) is tert-butyl (2S,3S,4R)-4-acetyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,3S,4R)-4-acetyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,3S,4R)-4-acetyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is COC(=O)C[C@H]1[C@@H](C(C)=O)CN(C(=O)OC(C)(C)C)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl (2S,3S,4R)-4-acetyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?

The InChIKey is GVRRHKYRXATBSM-OYUWMTPXSA-N. The full InChI is InChI=1S/C31H43NO6Si/c1-22(33)26-20-32(29(35)38-30(2,3)4)27(25(26)19-28(34)36-8)21-37-39(31(5,6)7,23-15-11-9-12-16-23)24-17-13-10-14-18-24/h9-18,25-27H,19-21H2,1-8H3/t25-,26+,27+/m0/s1.

What are the key properties of tert-butyl (2S,3S,4R)-4-acetyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?

tert-butyl (2S,3S,4R)-4-acetyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate has a molecular weight of 553.77 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S,4R)-4-acetyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11146073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).