tert-butyl N-[(1R)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate

C29H43NO6Si — CID 11249537

IUPACtert-butyl N-[(1R)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)[C@@H]1OC(C)(C)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H43NO6Si/c1-27(2,3)36-26(32)30-23(19-31)25-24(34-29(7,8)35-25)20-33-37(28(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,23-25,31H,19-20H2,1-8H3,(H,30,32)/t23-,24+,25+/m1/s1
InChIKeyVFIMVQNGZMNTOZ-DSITVLBTSA-N
MW529.75 g/mol
LogP3.97
Rot. Bonds8

About tert-butyl N-[(1R)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate

tert-butyl N-[(1R)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate (PubChem CID 11249537) has the molecular formula C29H43NO6Si and a molecular weight of 529.75 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
PubChem CID11249537
Molecular FormulaC29H43NO6Si
Molecular Weight529.75 g/mol
Exact Mass529.29
IUPAC Nametert-butyl N-[(1R)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)[C@@H]1OC(C)(C)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H43NO6Si/c1-27(2,3)36-26(32)30-23(19-31)25-24(34-29(7,8)35-25)20-33-37(28(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,23-25,31H,19-20H2,1-8H3,(H,30,32)/t23-,24+,25+/m1/s1
InChIKeyVFIMVQNGZMNTOZ-DSITVLBTSA-N
XLogP3.97
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.75
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(S)-tert-butyl(1-((tert-butyldiphenylsilyl)oxy)-4-hydroxybutan-2-yl)carbamate
CID 69358153
N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,2,2-trifluoroacetamide
CID 173794571
ethyl N-[(3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxy-4-methyloxolan-3-yl]carbamate
CID 10790036
(4R,5R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-5-ethyl-1,3-oxazolidin-2-one
CID 11281400
(1S)-1-[(4R,5R)-5-[(1S)-1-amino-2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 56926124
tert-butyl N-[(1S)-1-[(4R,5R)-5-[(1S)-2-azido-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[tert-butyl(diphenyl)silyl]oxyethyl]carbamate
CID 56926559
tert-butyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4R,5R)-5-[(1S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 56926560
tert-butyl (2R)-2-[(4R,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate
CID 56926659
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CID 56926660
tert-butyl N-[(3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate
CID 102450325
tert-butyl N-[(3R,4S,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxyocta-1,7-dien-4-yl]carbamate
CID 102450326

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate (CID 11249537) is tert-butyl N-[(1R)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)[C@@H]1OC(C)(C)O[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate?
The InChIKey is VFIMVQNGZMNTOZ-DSITVLBTSA-N. The full InChI is InChI=1S/C29H43NO6Si/c1-27(2,3)36-26(32)30-23(19-31)25-24(34-29(7,8)35-25)20-33-37(28(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,23-25,31H,19-20H2,1-8H3,(H,30,32)/t23-,24+,25+/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate?
tert-butyl N-[(1R)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate has a molecular weight of 529.75 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 11249537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).