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

C30H46N2O6Si — CID 135018668

IUPACtert-butyl N-[1-[(4R,5S)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]carbamate
SMILESCC(NNC(=O)OC(C)(C)C)[C@H]1OC(C)(C)O[C@H]1[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H46N2O6Si/c1-21(31-32-27(34)38-28(2,3)4)25-26(37-30(8,9)36-25)24(33)20-35-39(29(5,6)7,22-16-12-10-13-17-22)23-18-14-11-15-19-23/h10-19,21,24-26,31,33H,20H2,1-9H3,(H,32,34)/t21?,24-,25-,26+/m1/s1
InChIKeyPSENVXGCTBRKPF-NBMFSXFYSA-N
MW558.79 g/mol
LogP3.86
Rot. Bonds9

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

tert-butyl N-[1-[(4R,5S)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]carbamate (PubChem CID 135018668) has the molecular formula C30H46N2O6Si and a molecular weight of 558.79 g/mol. Its IUPAC name is tert-butyl N-[1-[(4R,5S)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4R,5S)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]carbamate
PubChem CID135018668
Molecular FormulaC30H46N2O6Si
Molecular Weight558.79 g/mol
Exact Mass558.31
IUPAC Nametert-butyl N-[1-[(4R,5S)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]carbamate
SMILESCC(NNC(=O)OC(C)(C)C)[C@H]1OC(C)(C)O[C@H]1[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H46N2O6Si/c1-21(31-32-27(34)38-28(2,3)4)25-26(37-30(8,9)36-25)24(33)20-35-39(29(5,6)7,22-16-12-10-13-17-22)23-18-14-11-15-19-23/h10-19,21,24-26,31,33H,20H2,1-9H3,(H,32,34)/t21?,24-,25-,26+/m1/s1
InChIKeyPSENVXGCTBRKPF-NBMFSXFYSA-N
XLogP3.86
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.79
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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-[[(3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]amino]carbamate
CID 142544378
tert-butyl N-[[6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]amino]carbamate
CID 169099016

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4R,5S)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]carbamate?
The IUPAC name of tert-butyl N-[1-[(4R,5S)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]carbamate (CID 135018668) is tert-butyl N-[1-[(4R,5S)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4R,5S)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4R,5S)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]carbamate is CC(NNC(=O)OC(C)(C)C)[C@H]1OC(C)(C)O[C@H]1[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(4R,5S)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]carbamate?
The InChIKey is PSENVXGCTBRKPF-NBMFSXFYSA-N. The full InChI is InChI=1S/C30H46N2O6Si/c1-21(31-32-27(34)38-28(2,3)4)25-26(37-30(8,9)36-25)24(33)20-35-39(29(5,6)7,22-16-12-10-13-17-22)23-18-14-11-15-19-23/h10-19,21,24-26,31,33H,20H2,1-9H3,(H,32,34)/t21?,24-,25-,26+/m1/s1.
What are the key properties of tert-butyl N-[1-[(4R,5S)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]carbamate?
tert-butyl N-[1-[(4R,5S)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]carbamate has a molecular weight of 558.79 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4R,5S)-5-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethylamino]carbamate is sourced from PubChem (CID 135018668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).