tert-butyl N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-diazo-2-oxopentan-3-yl]carbamate

C16H31N3O4Si — CID 137302671

IUPACtert-butyl N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-diazo-2-oxopentan-3-yl]carbamate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-]
InChIInChI=1S/C16H31N3O4Si/c1-11(23-24(8,9)16(5,6)7)13(12(20)10-18-17)19-14(21)22-15(2,3)4/h10-11,13H,1-9H3,(H,19,21)/t11-,13+/m1/s1
InChIKeyRWGICRKMXPBNBU-YPMHNXCESA-N
MW357.53 g/mol
LogP3.16
Rot. Bonds6

About tert-butyl N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-diazo-2-oxopentan-3-yl]carbamate

tert-butyl N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-diazo-2-oxopentan-3-yl]carbamate (PubChem CID 137302671) has the molecular formula C16H31N3O4Si and a molecular weight of 357.53 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-diazo-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-diazo-2-oxopentan-3-yl]carbamate
PubChem CID137302671
Molecular FormulaC16H31N3O4Si
Molecular Weight357.53 g/mol
Exact Mass357.21
IUPAC Nametert-butyl N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-diazo-2-oxopentan-3-yl]carbamate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-]
InChIInChI=1S/C16H31N3O4Si/c1-11(23-24(8,9)16(5,6)7)13(12(20)10-18-17)19-14(21)22-15(2,3)4/h10-11,13H,1-9H3,(H,19,21)/t11-,13+/m1/s1
InChIKeyRWGICRKMXPBNBU-YPMHNXCESA-N
XLogP3.16
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate
CID 135511827
tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobutan-2-yl]carbamate
CID 11079679
tert-butyl N-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate
CID 3633983
tert-butyl-(iodomethyl)-dimethylsilane;methane;methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 167628246
ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 174136590
tert-butyl N-[(2S)-4-diazo-2-methyl-3-oxobutyl]carbamate
CID 143729973
tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate
CID 101058178
tert-butyl N-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-(prop-2-enylamino)butan-2-yl]carbamate
CID 73056650
tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutanoate
CID 24741474
tert-butyl N-[(2R,3R,4S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentan-2-yl]carbamate
CID 123156364
tert-butyl N-[3-diazo-1-(4-fluorophenyl)-2-oxopropyl]carbamate
CID 57315180
tert-butyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 101391393

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-diazo-2-oxopentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-diazo-2-oxopentan-3-yl]carbamate (CID 137302671) is tert-butyl N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-diazo-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-diazo-2-oxopentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-diazo-2-oxopentan-3-yl]carbamate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-diazo-2-oxopentan-3-yl]carbamate?
The InChIKey is RWGICRKMXPBNBU-YPMHNXCESA-N. The full InChI is InChI=1S/C16H31N3O4Si/c1-11(23-24(8,9)16(5,6)7)13(12(20)10-18-17)19-14(21)22-15(2,3)4/h10-11,13H,1-9H3,(H,19,21)/t11-,13+/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-diazo-2-oxopentan-3-yl]carbamate?
tert-butyl N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-diazo-2-oxopentan-3-yl]carbamate has a molecular weight of 357.53 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-diazo-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 137302671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).