methyl 3-(benzylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-4-yl)propanoate

C22H37NO4Si — CID 59164982

IUPACmethyl 3-(benzylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-4-yl)propanoate
SMILESCOC(=O)C(O[Si](C)(C)C(C)(C)C)C(NCc1ccccc1)C1CCOCC1
InChIInChI=1S/C22H37NO4Si/c1-22(2,3)28(5,6)27-20(21(24)25-4)19(18-12-14-26-15-13-18)23-16-17-10-8-7-9-11-17/h7-11,18-20,23H,12-16H2,1-6H3
InChIKeyJROJKPYKEAASAX-UHFFFAOYSA-N
MW407.63 g/mol
LogP4.13
Rot. Bonds8

About methyl 3-(benzylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-4-yl)propanoate

methyl 3-(benzylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-4-yl)propanoate (PubChem CID 59164982) has the molecular formula C22H37NO4Si and a molecular weight of 407.63 g/mol. Its IUPAC name is methyl 3-(benzylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(benzylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-4-yl)propanoate
PubChem CID59164982
Molecular FormulaC22H37NO4Si
Molecular Weight407.63 g/mol
Exact Mass407.25
IUPAC Namemethyl 3-(benzylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-4-yl)propanoate
SMILESCOC(=O)C(O[Si](C)(C)C(C)(C)C)C(NCc1ccccc1)C1CCOCC1
InChIInChI=1S/C22H37NO4Si/c1-22(2,3)28(5,6)27-20(21(24)25-4)19(18-12-14-26-15-13-18)23-16-17-10-8-7-9-11-17/h7-11,18-20,23H,12-16H2,1-6H3
InChIKeyJROJKPYKEAASAX-UHFFFAOYSA-N
XLogP4.13
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.63
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-4-yl)propanoate?
The IUPAC name of methyl 3-(benzylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-4-yl)propanoate (CID 59164982) is methyl 3-(benzylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-4-yl)propanoate.
What is the SMILES notation for methyl 3-(benzylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-4-yl)propanoate?
The canonical SMILES for methyl 3-(benzylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-4-yl)propanoate is COC(=O)C(O[Si](C)(C)C(C)(C)C)C(NCc1ccccc1)C1CCOCC1.
What is the InChIKey of methyl 3-(benzylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-4-yl)propanoate?
The InChIKey is JROJKPYKEAASAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4Si/c1-22(2,3)28(5,6)27-20(21(24)25-4)19(18-12-14-26-15-13-18)23-16-17-10-8-7-9-11-17/h7-11,18-20,23H,12-16H2,1-6H3.
What are the key properties of methyl 3-(benzylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-4-yl)propanoate?
methyl 3-(benzylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-4-yl)propanoate has a molecular weight of 407.63 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzylamino)-2-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-4-yl)propanoate is sourced from PubChem (CID 59164982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).