tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methylphenyl]methyl]piperazine-1-carboxylate

C33H44N2O3Si — CID 21077233

IUPACtert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(CC2CNCCN2C(=O)OC(C)(C)C)cc1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H44N2O3Si/c1-25-18-19-26(22-27-24-34-20-21-35(27)31(36)37-32(2,3)4)23-30(25)38-39(33(5,6)7,28-14-10-8-11-15-28)29-16-12-9-13-17-29/h8-19,23,27,34H,20-22,24H2,1-7H3
InChIKeyAPACNZGEAGXTDP-UHFFFAOYSA-N
MW544.81 g/mol
LogP5.69
Rot. Bonds6

About tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methylphenyl]methyl]piperazine-1-carboxylate

tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 21077233) has the molecular formula C33H44N2O3Si and a molecular weight of 544.81 g/mol. Its IUPAC name is tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methylphenyl]methyl]piperazine-1-carboxylate
PubChem CID21077233
Molecular FormulaC33H44N2O3Si
Molecular Weight544.81 g/mol
Exact Mass544.31
IUPAC Nametert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(CC2CNCCN2C(=O)OC(C)(C)C)cc1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H44N2O3Si/c1-25-18-19-26(22-27-24-34-20-21-35(27)31(36)37-32(2,3)4)23-30(25)38-39(33(5,6)7,28-14-10-8-11-15-28)29-16-12-9-13-17-29/h8-19,23,27,34H,20-22,24H2,1-7H3
InChIKeyAPACNZGEAGXTDP-UHFFFAOYSA-N
XLogP5.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.81
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methylphenyl]methyl]piperazine-1-carboxylate 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

tert-butyl (2R)-2-[(3-hydroxy-4-methylphenyl)methyl]piperazine-1-carboxylate
CID 54425425
tert-butyl (2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]methyl]piperazine-1-carboxylate
CID 69422296
ethyl 2-benzylpiperazine-1-carboxylate
CID 70103496
tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072229
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidine-1-carboxylate
CID 175712806
tert-butyl 2-propylpiperazine-1-carboxylate;hydrochloride
CID 45073237
tert-butyl 2-tert-butyl-3-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl]piperazine-1-carboxylate
CID 171779089
prop-2-enyl 2-benzylpiperazine-1-carboxylate
CID 82245927
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458
tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21064790
tert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1-carboxylate
CID 12046236
tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate
CID 141100068

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methylphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methylphenyl]methyl]piperazine-1-carboxylate (CID 21077233) is tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methylphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methylphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methylphenyl]methyl]piperazine-1-carboxylate is Cc1ccc(CC2CNCCN2C(=O)OC(C)(C)C)cc1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methylphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is APACNZGEAGXTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O3Si/c1-25-18-19-26(22-27-24-34-20-21-35(27)31(36)37-32(2,3)4)23-30(25)38-39(33(5,6)7,28-14-10-8-11-15-28)29-16-12-9-13-17-29/h8-19,23,27,34H,20-22,24H2,1-7H3.
What are the key properties of tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methylphenyl]methyl]piperazine-1-carboxylate?
tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methylphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 544.81 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 21077233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).