tert-butyl (3S)-4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-methylpiperazine-1-carboxylate

C31H46N2O4Si — CID 163277617

IUPACtert-butyl (3S)-4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1[C@@]1(C)COC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H46N2O4Si/c1-24-21-32(28(34)36-29(2,3)4)19-20-33(24)31(8)23-35-22-27(31)37-38(30(5,6)7,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-18,24,27H,19-23H2,1-8H3/t24-,27+,31-/m0/s1
InChIKeyNMTHDLQODJQTKW-FDZWRVBXSA-N
MW538.81 g/mol
LogP4.66
Rot. Bonds5

About tert-butyl (3S)-4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 163277617) has the molecular formula C31H46N2O4Si and a molecular weight of 538.81 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-methylpiperazine-1-carboxylate
PubChem CID163277617
Molecular FormulaC31H46N2O4Si
Molecular Weight538.81 g/mol
Exact Mass538.32
IUPAC Nametert-butyl (3S)-4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1[C@@]1(C)COC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H46N2O4Si/c1-24-21-32(28(34)36-29(2,3)4)19-20-33(24)31(8)23-35-22-27(31)37-38(30(5,6)7,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-18,24,27H,19-23H2,1-8H3/t24-,27+,31-/m0/s1
InChIKeyNMTHDLQODJQTKW-FDZWRVBXSA-N
XLogP4.66
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.81
LogP ≤ 54.66
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 (3S)-4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-methylpiperazine-1-carboxylate (CID 163277617) is tert-butyl (3S)-4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1[C@@]1(C)COC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (3S)-4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is NMTHDLQODJQTKW-FDZWRVBXSA-N. The full InChI is InChI=1S/C31H46N2O4Si/c1-24-21-32(28(34)36-29(2,3)4)19-20-33(24)31(8)23-35-22-27(31)37-38(30(5,6)7,25-15-11-9-12-16-25)26-17-13-10-14-18-26/h9-18,24,27H,19-23H2,1-8H3/t24-,27+,31-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 538.81 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(3S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyloxolan-3-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 163277617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).