tert-butyl (2S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-oxobutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate

C30H42N2O5Si — CID 87261008

IUPACtert-butyl (2S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-oxobutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
SMILESC[C@H]1C(=O)N([C@@H](CC=O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H42N2O5Si/c1-23-27(34)32(20-19-31(23)28(35)37-29(2,3)4)24(18-21-33)22-36-38(30(5,6)7,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,21,23-24H,18-20,22H2,1-7H3/t23-,24-/m0/s1
InChIKeyIXHZNRKYSFSCEJ-ZEQRLZLVSA-N
MW538.76 g/mol
LogP3.99
Rot. Bonds8

About tert-butyl (2S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-oxobutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate

tert-butyl (2S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-oxobutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate (PubChem CID 87261008) has the molecular formula C30H42N2O5Si and a molecular weight of 538.76 g/mol. Its IUPAC name is tert-butyl (2S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-oxobutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-oxobutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
PubChem CID87261008
Molecular FormulaC30H42N2O5Si
Molecular Weight538.76 g/mol
Exact Mass538.29
IUPAC Nametert-butyl (2S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-oxobutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
SMILESC[C@H]1C(=O)N([C@@H](CC=O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H42N2O5Si/c1-23-27(34)32(20-19-31(23)28(35)37-29(2,3)4)24(18-21-33)22-36-38(30(5,6)7,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,21,23-24H,18-20,22H2,1-7H3/t23-,24-/m0/s1
InChIKeyIXHZNRKYSFSCEJ-ZEQRLZLVSA-N
XLogP3.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.76
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-oxobutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-oxobutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate (CID 87261008) is tert-butyl (2S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-oxobutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-oxobutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-oxobutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate is C[C@H]1C(=O)N([C@@H](CC=O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-oxobutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate?
The InChIKey is IXHZNRKYSFSCEJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H42N2O5Si/c1-23-27(34)32(20-19-31(23)28(35)37-29(2,3)4)24(18-21-33)22-36-38(30(5,6)7,25-14-10-8-11-15-25)26-16-12-9-13-17-26/h8-17,21,23-24H,18-20,22H2,1-7H3/t23-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-oxobutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate?
tert-butyl (2S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-oxobutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate has a molecular weight of 538.76 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-4-oxobutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 87261008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).