tert-butyl N-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate

C12H21N3O3 — CID 3633983

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

About tert-butyl N-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate

tert-butyl N-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate (PubChem CID 3633983) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl N-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate
PubChem CID3633983
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl N-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-]
InChIInChI=1S/C12H21N3O3/c1-8(2)6-9(10(16)7-14-13)15-11(17)18-12(3,4)5/h7-9H,6H2,1-5H3,(H,15,17)
InChIKeyZECQFLSUODDBDO-UHFFFAOYSA-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-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate
CID 10776618
tert-butyl N-[(3S,4R)-1-diazo-4-methyl-2-oxohexan-3-yl]carbamate
CID 135511827
tert-butyl N-[(2S)-4-diazo-2-methyl-3-oxobutyl]carbamate
CID 143729973
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
CID 123558492
tert-butyl N-[(2S)-5-diazo-4-oxopentan-2-yl]carbamate
CID 101058178
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446073
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate?
The IUPAC name of tert-butyl N-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate (CID 3633983) is tert-butyl N-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)C=[N+]=[N-].
What is the InChIKey of tert-butyl N-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate?
The InChIKey is ZECQFLSUODDBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-8(2)6-9(10(16)7-14-13)15-11(17)18-12(3,4)5/h7-9H,6H2,1-5H3,(H,15,17).
What are the key properties of tert-butyl N-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate?
tert-butyl N-(1-diazo-5-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-(1-diazo-5-methyl-2-oxohexan-3-yl)carbamate is sourced from PubChem (CID 3633983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).