benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate

C20H33NO5Si — CID 11338426

IUPACbenzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)OC[C@H](NC(=O)OCc1ccccc1)[C@@H](O)C[C@H]1CO1
InChIInChI=1S/C20H33NO5Si/c1-20(2,3)27(4,5)26-14-17(18(22)11-16-13-24-16)21-19(23)25-12-15-9-7-6-8-10-15/h6-10,16-18,22H,11-14H2,1-5H3,(H,21,23)/t16-,17-,18-/m0/s1
InChIKeyROWMNUWFMVQHMY-BZSNNMDCSA-N
MW395.57 g/mol
LogP3.45
Rot. Bonds9

About benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate

benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate (PubChem CID 11338426) has the molecular formula C20H33NO5Si and a molecular weight of 395.57 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate
PubChem CID11338426
Molecular FormulaC20H33NO5Si
Molecular Weight395.57 g/mol
Exact Mass395.21
IUPAC Namebenzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate
SMILESCC(C)(C)[Si](C)(C)OC[C@H](NC(=O)OCc1ccccc1)[C@@H](O)C[C@H]1CO1
InChIInChI=1S/C20H33NO5Si/c1-20(2,3)27(4,5)26-14-17(18(22)11-16-13-24-16)21-19(23)25-12-15-9-7-6-8-10-15/h6-10,16-18,22H,11-14H2,1-5H3,(H,21,23)/t16-,17-,18-/m0/s1
InChIKeyROWMNUWFMVQHMY-BZSNNMDCSA-N
XLogP3.45
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pent-1-en-3-yl] acetate
CID 10971559
[(2R,3S,4R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)pentan-3-yl] benzoate
CID 42646421
[(2R,3S,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4,5-dihydroxy-6-methoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexan-3-yl] benzoate
CID 11238344
tert-butyl (E,4R,5R)-4-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10918211
benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate
CID 150347845
benzyl N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]carbamate
CID 175899923
benzyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxycarbonylamino]cyclohexyl]carbamate
CID 142754448
methyl (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11271071
benzyl N-[(E,2S,3S,4R)-1,3,4-tris[[tert-butyl(dimethyl)silyl]oxy]octadec-6-en-2-yl]carbamate
CID 134852258
benzyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-en-2-yl]carbamate
CID 70271977
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
benzyl N-[(1S,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]carbamate
CID 148595263

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate (CID 11338426) is benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate is CC(C)(C)[Si](C)(C)OC[C@H](NC(=O)OCc1ccccc1)[C@@H](O)C[C@H]1CO1.
What is the InChIKey of benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate?
The InChIKey is ROWMNUWFMVQHMY-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H33NO5Si/c1-20(2,3)27(4,5)26-14-17(18(22)11-16-13-24-16)21-19(23)25-12-15-9-7-6-8-10-15/h6-10,16-18,22H,11-14H2,1-5H3,(H,21,23)/t16-,17-,18-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate?
benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate has a molecular weight of 395.57 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-[(2S)-oxiran-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 11338426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).