tert-butyl [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] carbonate

C14H22N2O6 — CID 135753399

IUPACtert-butyl [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] carbonate
SMILESCC(=O)C(=[N+]=[N-])[C@H](OC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H22N2O6/c1-8(17)10(16-15)11(9-7-19-14(5,6)21-9)20-12(18)22-13(2,3)4/h9,11H,7H2,1-6H3/t9-,11-/m1/s1
InChIKeyJAHSQGOSWAGILV-MWLCHTKSSA-N
MW314.34 g/mol
LogP1.72
Rot. Bonds4

About tert-butyl [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] carbonate

tert-butyl [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] carbonate (PubChem CID 135753399) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is tert-butyl [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] carbonate.

Molecular Properties

Compound Nametert-butyl [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] carbonate
PubChem CID135753399
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Nametert-butyl [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] carbonate
SMILESCC(=O)C(=[N+]=[N-])[C@H](OC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H22N2O6/c1-8(17)10(16-15)11(9-7-19-14(5,6)21-9)20-12(18)22-13(2,3)4/h9,11H,7H2,1-6H3/t9-,11-/m1/s1
InChIKeyJAHSQGOSWAGILV-MWLCHTKSSA-N
XLogP1.72
TPSA107.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', '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'}

Analyze tert-butyl [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] carbonate with MolForge

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Related Compounds

(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one
CID 135509828
methyl (3S)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 135569077
methyl (3R)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 135569078
(4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybutan-2-one
CID 135798500
[(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] acetate
CID 135798501
(4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-2-one
CID 135798502
ethyl (3S)-3-acetyloxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 135798506

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] carbonate?
The IUPAC name of tert-butyl [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] carbonate (CID 135753399) is tert-butyl [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] carbonate.
What is the SMILES notation for tert-butyl [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] carbonate?
The canonical SMILES for tert-butyl [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] carbonate is CC(=O)C(=[N+]=[N-])[C@H](OC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] carbonate?
The InChIKey is JAHSQGOSWAGILV-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-8(17)10(16-15)11(9-7-19-14(5,6)21-9)20-12(18)22-13(2,3)4/h9,11H,7H2,1-6H3/t9-,11-/m1/s1.
What are the key properties of tert-butyl [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] carbonate?
tert-butyl [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] carbonate has a molecular weight of 314.34 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(1S)-2-diazo-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxobutyl] carbonate is sourced from PubChem (CID 135753399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).