tert-butyl 4-[1-[tert-butyl(diphenyl)silyl]carbonylcyclopropyl]-2,6-dimethylpiperazine-1-carboxylate

C31H44N2O3Si — CID 175575294

IUPACtert-butyl 4-[1-[tert-butyl(diphenyl)silyl]carbonylcyclopropyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CN(C2(C(=O)[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC2)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H44N2O3Si/c1-23-21-32(22-24(2)33(23)28(35)36-29(3,4)5)31(19-20-31)27(34)37(30(6,7)8,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-18,23-24H,19-22H2,1-8H3
InChIKeyFDGVEGPKAYNSNO-UHFFFAOYSA-N
MW520.79 g/mol
LogP5.02
Rot. Bonds5

About tert-butyl 4-[1-[tert-butyl(diphenyl)silyl]carbonylcyclopropyl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl 4-[1-[tert-butyl(diphenyl)silyl]carbonylcyclopropyl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 175575294) has the molecular formula C31H44N2O3Si and a molecular weight of 520.79 g/mol. Its IUPAC name is tert-butyl 4-[1-[tert-butyl(diphenyl)silyl]carbonylcyclopropyl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[tert-butyl(diphenyl)silyl]carbonylcyclopropyl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID175575294
Molecular FormulaC31H44N2O3Si
Molecular Weight520.79 g/mol
Exact Mass520.31
IUPAC Nametert-butyl 4-[1-[tert-butyl(diphenyl)silyl]carbonylcyclopropyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CN(C2(C(=O)[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC2)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C31H44N2O3Si/c1-23-21-32(22-24(2)33(23)28(35)36-29(3,4)5)31(19-20-31)27(34)37(30(6,7)8,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-18,23-24H,19-22H2,1-8H3
InChIKeyFDGVEGPKAYNSNO-UHFFFAOYSA-N
XLogP5.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.79
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[1-[tert-butyl(diphenyl)silyl]carbonylcyclopropyl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[tert-butyl(diphenyl)silyl]carbonylcyclopropyl]-2,6-dimethylpiperazine-1-carboxylate (CID 175575294) is tert-butyl 4-[1-[tert-butyl(diphenyl)silyl]carbonylcyclopropyl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[tert-butyl(diphenyl)silyl]carbonylcyclopropyl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[tert-butyl(diphenyl)silyl]carbonylcyclopropyl]-2,6-dimethylpiperazine-1-carboxylate is CC1CN(C2(C(=O)[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC2)CC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[1-[tert-butyl(diphenyl)silyl]carbonylcyclopropyl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is FDGVEGPKAYNSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O3Si/c1-23-21-32(22-24(2)33(23)28(35)36-29(3,4)5)31(19-20-31)27(34)37(30(6,7)8,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-18,23-24H,19-22H2,1-8H3.
What are the key properties of tert-butyl 4-[1-[tert-butyl(diphenyl)silyl]carbonylcyclopropyl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl 4-[1-[tert-butyl(diphenyl)silyl]carbonylcyclopropyl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 520.79 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[tert-butyl(diphenyl)silyl]carbonylcyclopropyl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 175575294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).