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

C29H42N2O4Si — CID 169076035

IUPACtert-butyl 4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@H]2COC[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C29H42N2O4Si/c1-28(2,3)34-27(32)31-19-17-30(18-20-31)25-21-33-22-26(25)35-36(29(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,25-26H,17-22H2,1-6H3/t25-,26+/m0/s1
InChIKeyQKHAXGOCKBNQFS-IZZNHLLZSA-N
MW510.75 g/mol
LogP3.88
Rot. Bonds5

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

tert-butyl 4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]piperazine-1-carboxylate (PubChem CID 169076035) has the molecular formula C29H42N2O4Si and a molecular weight of 510.75 g/mol. Its IUPAC name is tert-butyl 4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]piperazine-1-carboxylate
PubChem CID169076035
Molecular FormulaC29H42N2O4Si
Molecular Weight510.75 g/mol
Exact Mass510.29
IUPAC Nametert-butyl 4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@H]2COC[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1
InChIInChI=1S/C29H42N2O4Si/c1-28(2,3)34-27(32)31-19-17-30(18-20-31)25-21-33-22-26(25)35-36(29(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,25-26H,17-22H2,1-6H3/t25-,26+/m0/s1
InChIKeyQKHAXGOCKBNQFS-IZZNHLLZSA-N
XLogP3.88
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.75
LogP ≤ 53.88
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 4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]piperazine-1-carboxylate (CID 169076035) is tert-butyl 4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN([C@H]2COC[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]piperazine-1-carboxylate?
The InChIKey is QKHAXGOCKBNQFS-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H42N2O4Si/c1-28(2,3)34-27(32)31-19-17-30(18-20-31)25-21-33-22-26(25)35-36(29(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,25-26H,17-22H2,1-6H3/t25-,26+/m0/s1.
What are the key properties of tert-butyl 4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]piperazine-1-carboxylate has a molecular weight of 510.75 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxyoxolan-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 169076035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).