tert-butyl (3S,4E)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate

C30H44N2O4Si — CID 10973392

IUPACtert-butyl (3S,4E)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate
SMILESCOC[C@@H]1CCCN1/N=C/[C@H](CC(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H44N2O4Si/c1-29(2,3)35-28(33)21-25(22-31-32-20-14-15-24(32)23-34-7)36-37(30(4,5)6,26-16-10-8-11-17-26)27-18-12-9-13-19-27/h8-13,16-19,22,24-25H,14-15,20-21,23H2,1-7H3/b31-22+/t24-,25-/m0/s1
InChIKeyVPVCUWRYYWTGEB-NYVGXGLWSA-N
MW524.78 g/mol
LogP4.76
Rot. Bonds10

About tert-butyl (3S,4E)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate

tert-butyl (3S,4E)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate (PubChem CID 10973392) has the molecular formula C30H44N2O4Si and a molecular weight of 524.78 g/mol. Its IUPAC name is tert-butyl (3S,4E)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate.

Molecular Properties

Compound Nametert-butyl (3S,4E)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate
PubChem CID10973392
Molecular FormulaC30H44N2O4Si
Molecular Weight524.78 g/mol
Exact Mass524.31
IUPAC Nametert-butyl (3S,4E)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate
SMILESCOC[C@@H]1CCCN1/N=C/[C@H](CC(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H44N2O4Si/c1-29(2,3)35-28(33)21-25(22-31-32-20-14-15-24(32)23-34-7)36-37(30(4,5)6,26-16-10-8-11-17-26)27-18-12-9-13-19-27/h8-13,16-19,22,24-25H,14-15,20-21,23H2,1-7H3/b31-22+/t24-,25-/m0/s1
InChIKeyVPVCUWRYYWTGEB-NYVGXGLWSA-N
XLogP4.76
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.78
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl (3S,4E)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]ethanimine
CID 11080105
(E)-4-[tert-butyl(diphenyl)silyl]oxy-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]butan-1-imine
CID 11396502

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4E)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate?
The IUPAC name of tert-butyl (3S,4E)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate (CID 10973392) is tert-butyl (3S,4E)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate.
What is the SMILES notation for tert-butyl (3S,4E)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate?
The canonical SMILES for tert-butyl (3S,4E)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate is COC[C@@H]1CCCN1/N=C/[C@H](CC(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (3S,4E)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate?
The InChIKey is VPVCUWRYYWTGEB-NYVGXGLWSA-N. The full InChI is InChI=1S/C30H44N2O4Si/c1-29(2,3)35-28(33)21-25(22-31-32-20-14-15-24(32)23-34-7)36-37(30(4,5)6,26-16-10-8-11-17-26)27-18-12-9-13-19-27/h8-13,16-19,22,24-25H,14-15,20-21,23H2,1-7H3/b31-22+/t24-,25-/m0/s1.
What are the key properties of tert-butyl (3S,4E)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate?
tert-butyl (3S,4E)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate has a molecular weight of 524.78 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4E)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]iminobutanoate is sourced from PubChem (CID 10973392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).