tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate

C12H21N3O3 — CID 135511827

IUPACtert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-]
InChIInChI=1S/C12H21N3O3/c1-6-8(2)10(9(16)7-14-13)15-11(17)18-12(3,4)5/h7-8,10H,6H2,1-5H3,(H,15,17)/t8-,10+/m1/s1
InChIKeyWIURGLFSOQZXBI-SCZZXKLOSA-N
MW255.32 g/mol
LogP1.80
Rot. Bonds5

About tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate

tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate (PubChem CID 135511827) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate
PubChem CID135511827
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-]
InChIInChI=1S/C12H21N3O3/c1-6-8(2)10(9(16)7-14-13)15-11(17)18-12(3,4)5/h7-8,10H,6H2,1-5H3,(H,15,17)/t8-,10+/m1/s1
InChIKeyWIURGLFSOQZXBI-SCZZXKLOSA-N
XLogP1.80
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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)-4-[tert-butyl(dimethyl)silyl]oxy-1-diazo-2-oxopentan-3-yl]carbamate
CID 137302671
tert-butyl N-[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-2-oxohexan-3-yl]carbamate
CID 163716842
tert-butyl N-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate
CID 3633983
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate
CID 175054407
(E,3S,4R)-2-hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ene-1-diazonium
CID 10467548
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
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
CID 50945788
tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate
CID 11807256

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate (CID 135511827) is tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate is CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-].
What is the InChIKey of tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate?
The InChIKey is WIURGLFSOQZXBI-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-6-8(2)10(9(16)7-14-13)15-11(17)18-12(3,4)5/h7-8,10H,6H2,1-5H3,(H,15,17)/t8-,10+/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate?
tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate has a molecular weight of 255.32 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate is sourced from PubChem (CID 135511827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).