tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate

About tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 164762600) has the molecular formula C25H43NO4Si and a molecular weight of 449.71 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID	164762600
Molecular Formula	C25H43NO4Si
Molecular Weight	449.71 g/mol
Exact Mass	449.30
IUPAC Name	tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate
SMILES	CC(C)c1ccc(OC[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCN2C(=O)OC(C)(C)C)cc1
InChI	InChI=1S/C25H43NO4Si/c1-18(2)19-11-13-20(14-12-19)28-17-21-22(30-31(9,10)25(6,7)8)15-16-26(21)23(27)29-24(3,4)5/h11-14,18,21-22H,15-17H2,1-10H3/t21-,22+/m0/s1
InChIKey	QIJFKQIBHYHKJN-FCHUYYIVSA-N
XLogP	6.59
TPSA	48.00 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.71
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate (CID 164762600) is tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate is CC(C)c1ccc(OC[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)CCN2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate?

The InChIKey is QIJFKQIBHYHKJN-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H43NO4Si/c1-18(2)19-11-13-20(14-12-19)28-17-21-22(30-31(9,10)25(6,7)8)15-16-26(21)23(27)29-24(3,4)5/h11-14,18,21-22H,15-17H2,1-10H3/t21-,22+/m0/s1.

What are the key properties of tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 449.71 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-propan-2-ylphenoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164762600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).