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

C16H30N2O5Si — CID 135798505

IUPACethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCCOC(=O)C(=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H30N2O5Si/c1-9-20-14(19)12(18-17)13(11-10-21-16(5,6)22-11)23-24(7,8)15(2,3)4/h11,13H,9-10H2,1-8H3/t11-,13-/m1/s1
InChIKeyRCITVWNTGWJYHH-DGCLKSJQSA-N
MW358.51 g/mol
LogP2.76
Rot. Bonds6

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

ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 135798505) has the molecular formula C16H30N2O5Si and a molecular weight of 358.51 g/mol. Its IUPAC name is ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID135798505
Molecular FormulaC16H30N2O5Si
Molecular Weight358.51 g/mol
Exact Mass358.19
IUPAC Nameethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCCOC(=O)C(=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H30N2O5Si/c1-9-20-14(19)12(18-17)13(11-10-21-16(5,6)22-11)23-24(7,8)15(2,3)4/h11,13H,9-10H2,1-8H3/t11-,13-/m1/s1
InChIKeyRCITVWNTGWJYHH-DGCLKSJQSA-N
XLogP2.76
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
CID 11067559
(4S)-3-diazo-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxybutan-2-one
CID 135798502
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-ol
CID 59226561
ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate
CID 162368058
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691682
ethyl (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 13477298
tert-butyl-[(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2R)-oxiran-2-yl]ethoxy]-dimethylsilane
CID 56589789
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanal
CID 135665356
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 102153922
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopropanoate
CID 129410617
ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxopropanoate
CID 78099434

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 135798505) is ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is CCOC(=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 ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is RCITVWNTGWJYHH-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H30N2O5Si/c1-9-20-14(19)12(18-17)13(11-10-21-16(5,6)22-11)23-24(7,8)15(2,3)4/h11,13H,9-10H2,1-8H3/t11-,13-/m1/s1.
What are the key properties of ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 358.51 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 135798505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).