tert-butyl N-[(1R,2S)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpropan-2-yl]carbamate

C20H40BrNO3Si — CID 134933901

IUPACtert-butyl N-[(1R,2S)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](Br)C1CCCCC1
InChIInChI=1S/C20H40BrNO3Si/c1-19(2,3)25-18(23)22-16(14-24-26(7,8)20(4,5)6)17(21)15-12-10-9-11-13-15/h15-17H,9-14H2,1-8H3,(H,22,23)/t16-,17+/m0/s1
InChIKeyGBUXIJMPKITSFO-DLBZAZTESA-N
MW450.53 g/mol
LogP6.25
Rot. Bonds6

About tert-butyl N-[(1R,2S)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpropan-2-yl]carbamate

tert-butyl N-[(1R,2S)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpropan-2-yl]carbamate (PubChem CID 134933901) has the molecular formula C20H40BrNO3Si and a molecular weight of 450.53 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpropan-2-yl]carbamate
PubChem CID134933901
Molecular FormulaC20H40BrNO3Si
Molecular Weight450.53 g/mol
Exact Mass449.20
IUPAC Nametert-butyl N-[(1R,2S)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](Br)C1CCCCC1
InChIInChI=1S/C20H40BrNO3Si/c1-19(2,3)25-18(23)22-16(14-24-26(7,8)20(4,5)6)17(21)15-12-10-9-11-13-15/h15-17H,9-14H2,1-8H3,(H,22,23)/t16-,17+/m0/s1
InChIKeyGBUXIJMPKITSFO-DLBZAZTESA-N
XLogP6.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpropan-2-yl]carbamate (CID 134933901) is tert-butyl N-[(1R,2S)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](Br)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1R,2S)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpropan-2-yl]carbamate?
The InChIKey is GBUXIJMPKITSFO-DLBZAZTESA-N. The full InChI is InChI=1S/C20H40BrNO3Si/c1-19(2,3)25-18(23)22-16(14-24-26(7,8)20(4,5)6)17(21)15-12-10-9-11-13-15/h15-17H,9-14H2,1-8H3,(H,22,23)/t16-,17+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpropan-2-yl]carbamate?
tert-butyl N-[(1R,2S)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpropan-2-yl]carbamate has a molecular weight of 450.53 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpropan-2-yl]carbamate is sourced from PubChem (CID 134933901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).