methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C22H37NO5Si — CID 14065531

IUPACmethyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCOC(=O)C[C@@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H37NO5Si/c1-21(2,3)29(7,8)28-23(15-17-12-10-9-11-13-17)18(14-20(24)25-6)19-16-26-22(4,5)27-19/h9-13,18-19H,14-16H2,1-8H3/t18-,19+/m0/s1
InChIKeyLTOTVWIRTILBLB-RBUKOAKNSA-N
MW423.63 g/mol
LogP4.51
Rot. Bonds8

About methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 14065531) has the molecular formula C22H37NO5Si and a molecular weight of 423.63 g/mol. Its IUPAC name is methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID14065531
Molecular FormulaC22H37NO5Si
Molecular Weight423.63 g/mol
Exact Mass423.24
IUPAC Namemethyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCOC(=O)C[C@@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H37NO5Si/c1-21(2,3)29(7,8)28-23(15-17-12-10-9-11-13-17)18(14-20(24)25-6)19-16-26-22(4,5)27-19/h9-13,18-19H,14-16H2,1-8H3/t18-,19+/m0/s1
InChIKeyLTOTVWIRTILBLB-RBUKOAKNSA-N
XLogP4.51
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.63
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S)-4-[benzyl(methyl)amino]-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybutanal
CID 11316911
(1R)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 44556522
(1S)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 102165175
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-one
CID 10901884
(3R,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-1,2-oxazolidin-5-one
CID 10935188
[(3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 10958212
methyl (3R)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11130667
[(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11316550
[(3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 11370661
[(3R,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 11404453
methyl (4S)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11427280
methyl (3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11464394

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 14065531) is methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is COC(=O)C[C@@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is LTOTVWIRTILBLB-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H37NO5Si/c1-21(2,3)29(7,8)28-23(15-17-12-10-9-11-13-17)18(14-20(24)25-6)19-16-26-22(4,5)27-19/h9-13,18-19H,14-16H2,1-8H3/t18-,19+/m0/s1.
What are the key properties of methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 423.63 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 14065531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).