tert-butyl N-[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxolan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C31H44N2O7Si — CID 11307785

IUPACtert-butyl N-[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxolan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC1=O
InChIInChI=1S/C31H44N2O7Si/c1-29(2,3)39-27(35)32-33(28(36)40-30(4,5)6)25-20-22(38-26(25)34)21-37-41(31(7,8)9,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,22,25H,20-21H2,1-9H3,(H,32,35)/t22-,25+/m1/s1
InChIKeyPXDYQWCHCJCUHV-RDGATRHJSA-N
MW584.79 g/mol
LogP4.92
Rot. Bonds6

About tert-butyl N-[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxolan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxolan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 11307785) has the molecular formula C31H44N2O7Si and a molecular weight of 584.79 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxolan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxolan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID11307785
Molecular FormulaC31H44N2O7Si
Molecular Weight584.79 g/mol
Exact Mass584.29
IUPAC Nametert-butyl N-[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxolan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC1=O
InChIInChI=1S/C31H44N2O7Si/c1-29(2,3)39-27(35)32-33(28(36)40-30(4,5)6)25-20-22(38-26(25)34)21-37-41(31(7,8)9,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,22,25H,20-21H2,1-9H3,(H,32,35)/t22-,25+/m1/s1
InChIKeyPXDYQWCHCJCUHV-RDGATRHJSA-N
XLogP4.92
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.79
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxolan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxolan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 11307785) is tert-butyl N-[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxolan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxolan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxolan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@H]1C[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC1=O.
What is the InChIKey of tert-butyl N-[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxolan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is PXDYQWCHCJCUHV-RDGATRHJSA-N. The full InChI is InChI=1S/C31H44N2O7Si/c1-29(2,3)39-27(35)32-33(28(36)40-30(4,5)6)25-20-22(38-26(25)34)21-37-41(31(7,8)9,23-16-12-10-13-17-23)24-18-14-11-15-19-24/h10-19,22,25H,20-21H2,1-9H3,(H,32,35)/t22-,25+/m1/s1.
What are the key properties of tert-butyl N-[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxolan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxolan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 584.79 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxooxolan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 11307785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).