tert-butyl (2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]methyl]piperazine-1-carboxylate

C22H37ClN2O3Si — CID 69422296

IUPACtert-butyl (2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC[C@H]1Cc1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C22H37ClN2O3Si/c1-21(2,3)27-20(26)25-12-11-24-15-17(25)13-16-9-10-18(23)19(14-16)28-29(7,8)22(4,5)6/h9-10,14,17,24H,11-13,15H2,1-8H3/t17-/m1/s1
InChIKeyGUZBJCSAXDFWFS-QGZVFWFLSA-N
MW441.09 g/mol
LogP5.48
Rot. Bonds4

About tert-butyl (2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]methyl]piperazine-1-carboxylate

tert-butyl (2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]methyl]piperazine-1-carboxylate (PubChem CID 69422296) has the molecular formula C22H37ClN2O3Si and a molecular weight of 441.09 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]methyl]piperazine-1-carboxylate
PubChem CID69422296
Molecular FormulaC22H37ClN2O3Si
Molecular Weight441.09 g/mol
Exact Mass440.23
IUPAC Nametert-butyl (2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC[C@H]1Cc1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C22H37ClN2O3Si/c1-21(2,3)27-20(26)25-12-11-24-15-17(25)13-16-9-10-18(23)19(14-16)28-29(7,8)22(4,5)6/h9-10,14,17,24H,11-13,15H2,1-8H3/t17-/m1/s1
InChIKeyGUZBJCSAXDFWFS-QGZVFWFLSA-N
XLogP5.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.09
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 21077233
tert-butyl (2R)-2-[(3-hydroxy-4-methylphenyl)methyl]piperazine-1-carboxylate
CID 54425425
methyl 4-[[(2R)-1-[3,5-bis(trifluoromethyl)benzoyl]piperazin-2-yl]methyl]-2-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 86602702
tert-butyl (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazine-1-carboxylate
CID 67773623
tert-butyl 2-[(5-chloro-1H-indol-2-yl)methyl]piperazine-1-carboxylate
CID 175814346
tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072229
tert-butyl (5R)-5-(4-bromophenyl)-7-[tert-butyl(dimethyl)silyl]oxy-8-chloro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;(5R)-8-chloro-5-(4-ethylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol
CID 159436207
tert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1-carboxylate
CID 12046236
tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate
CID 141100068
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
tert-butyl 2-(2-oxoethyl)piperazine-1-carboxylate
CID 156743978
tert-butyl 2-propylpiperazine-1-carboxylate;hydrochloride
CID 45073237

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]methyl]piperazine-1-carboxylate (CID 69422296) is tert-butyl (2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC[C@H]1Cc1ccc(Cl)c(O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of tert-butyl (2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]methyl]piperazine-1-carboxylate?
The InChIKey is GUZBJCSAXDFWFS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H37ClN2O3Si/c1-21(2,3)27-20(26)25-12-11-24-15-17(25)13-16-9-10-18(23)19(14-16)28-29(7,8)22(4,5)6/h9-10,14,17,24H,11-13,15H2,1-8H3/t17-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]methyl]piperazine-1-carboxylate?
tert-butyl (2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]methyl]piperazine-1-carboxylate has a molecular weight of 441.09 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 69422296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).