tert-butyl (3S)-4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-3-methylpiperazine-1-carboxylate

C30H44N2O4Si — CID 163277754

IUPACtert-butyl (3S)-4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1[C@@H]1COC[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H44N2O4Si/c1-23-20-31(28(33)35-29(2,3)4)18-19-32(23)26-21-34-22-27(26)36-37(30(5,6)7,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,23,26-27H,18-22H2,1-7H3/t23-,26+,27-/m0/s1
InChIKeyYQQPYVJZNFEVNU-RNJDCESWSA-N
MW524.78 g/mol
LogP4.27
Rot. Bonds5

About tert-butyl (3S)-4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 163277754) has the molecular formula C30H44N2O4Si and a molecular weight of 524.78 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-3-methylpiperazine-1-carboxylate
PubChem CID163277754
Molecular FormulaC30H44N2O4Si
Molecular Weight524.78 g/mol
Exact Mass524.31
IUPAC Nametert-butyl (3S)-4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1[C@@H]1COC[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H44N2O4Si/c1-23-20-31(28(33)35-29(2,3)4)18-19-32(23)26-21-34-22-27(26)36-37(30(5,6)7,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,23,26-27H,18-22H2,1-7H3/t23-,26+,27-/m0/s1
InChIKeyYQQPYVJZNFEVNU-RNJDCESWSA-N
XLogP4.27
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.78
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3S)-4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-3-methylpiperazine-1-carboxylate (CID 163277754) is tert-butyl (3S)-4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1[C@@H]1COC[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (3S)-4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is YQQPYVJZNFEVNU-RNJDCESWSA-N. The full InChI is InChI=1S/C30H44N2O4Si/c1-23-20-31(28(33)35-29(2,3)4)18-19-32(23)26-21-34-22-27(26)36-37(30(5,6)7,24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-17,23,26-27H,18-22H2,1-7H3/t23-,26+,27-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 524.78 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(3R,4R)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 163277754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).