tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]carbamic acid

C33H46N2O3Si — CID 67434977

IUPACtert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]carbamic acid
SMILESCC(C)(C)N(CC(CO[Si](C)(C)C(C)(C)C)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C33H46N2O3Si/c1-31(2,3)35(30(36)37)24-29(25-38-39(7,8)32(4,5)6)34-33(26-18-12-9-13-19-26,27-20-14-10-15-21-27)28-22-16-11-17-23-28/h9-23,29,34H,24-25H2,1-8H3,(H,36,37)
InChIKeyXWNIPLQDEHUOMS-UHFFFAOYSA-N
MW546.83 g/mol
LogP7.74
Rot. Bonds10

About tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]carbamic acid

tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]carbamic acid (PubChem CID 67434977) has the molecular formula C33H46N2O3Si and a molecular weight of 546.83 g/mol. Its IUPAC name is tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]carbamic acid
PubChem CID67434977
Molecular FormulaC33H46N2O3Si
Molecular Weight546.83 g/mol
Exact Mass546.33
IUPAC Nametert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]carbamic acid
SMILESCC(C)(C)N(CC(CO[Si](C)(C)C(C)(C)C)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C33H46N2O3Si/c1-31(2,3)35(30(36)37)24-29(25-38-39(7,8)32(4,5)6)34-33(26-18-12-9-13-19-26,27-20-14-10-15-21-27)28-22-16-11-17-23-28/h9-23,29,34H,24-25H2,1-8H3,(H,36,37)
InChIKeyXWNIPLQDEHUOMS-UHFFFAOYSA-N
XLogP7.74
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.83
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]carbamic acid
CID 90010746
[1-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-(tritylamino)pentan-2-yl]carbamic acid
CID 18672180
2-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]phenol
CID 139967661
(2R)-1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[tert-butyl(dimethyl)silyl]oxy-N-tritylpropan-2-amine
CID 11686302
ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate
CID 10769998
(2S,4S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(tritylamino)pentanedioic acid
CID 70941521
(E,2S,5R)-5-benzyl-6-[tert-butyl(dimethyl)silyl]oxy-N-tritylhex-3-en-2-amine
CID 24949039
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
1-[tert-butyl(dimethyl)silyl]oxy-3-(2-butyl-3-tritylimidazol-4-yl)-N-tritylpropan-2-amine
CID 57132731
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
CID 99772457
methyl (3R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3-phenylbutanoate
CID 99772458
(2R)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 129403826

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]carbamic acid?
The IUPAC name of tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]carbamic acid (CID 67434977) is tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]carbamic acid is CC(C)(C)N(CC(CO[Si](C)(C)C(C)(C)C)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]carbamic acid?
The InChIKey is XWNIPLQDEHUOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O3Si/c1-31(2,3)35(30(36)37)24-29(25-38-39(7,8)32(4,5)6)34-33(26-18-12-9-13-19-26,27-20-14-10-15-21-27)28-22-16-11-17-23-28/h9-23,29,34H,24-25H2,1-8H3,(H,36,37).
What are the key properties of tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]carbamic acid?
tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]carbamic acid has a molecular weight of 546.83 g/mol, XLogP of 7.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]carbamic acid is sourced from PubChem (CID 67434977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).