(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one

C15H28N2O4Si — CID 135509828

IUPAC(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one
SMILESCC(=O)C(=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C15H28N2O4Si/c1-10(18)12(17-16)13(11-9-19-15(5,6)20-11)21-22(7,8)14(2,3)4/h11,13H,9H2,1-8H3/t11-,13-/m1/s1
InChIKeyUWIHFVRPABALMS-DGCLKSJQSA-N
MW328.49 g/mol
LogP2.79
Rot. Bonds5

About (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one

(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one (PubChem CID 135509828) has the molecular formula C15H28N2O4Si and a molecular weight of 328.49 g/mol. Its IUPAC name is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one.

Molecular Properties

Compound Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one
PubChem CID135509828
Molecular FormulaC15H28N2O4Si
Molecular Weight328.49 g/mol
Exact Mass328.18
IUPAC Name(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one
SMILESCC(=O)C(=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C15H28N2O4Si/c1-10(18)12(17-16)13(11-9-19-15(5,6)20-11)21-22(7,8)14(2,3)4/h11,13H,9H2,1-8H3/t11-,13-/m1/s1
InChIKeyUWIHFVRPABALMS-DGCLKSJQSA-N
XLogP2.79
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one?
The IUPAC name of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one (CID 135509828) is (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one.
What is the SMILES notation for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one?
The canonical SMILES for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one is CC(=O)C(=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one?
The InChIKey is UWIHFVRPABALMS-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H28N2O4Si/c1-10(18)12(17-16)13(11-9-19-15(5,6)20-11)21-22(7,8)14(2,3)4/h11,13H,9H2,1-8H3/t11-,13-/m1/s1.
What are the key properties of (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one?
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one has a molecular weight of 328.49 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one is sourced from PubChem (CID 135509828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).