methyl 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)propanoate

C22H35Cl2NO3Si — CID 123534109

IUPACmethyl 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)propanoate
SMILESCOC(=O)C(C)(c1cc(Cl)cc(Cl)c1)N1CCC(CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C22H35Cl2NO3Si/c1-21(2,3)29(6,7)28-15-16-8-10-25(11-9-16)22(4,20(26)27-5)17-12-18(23)14-19(24)13-17/h12-14,16H,8-11,15H2,1-7H3
InChIKeyMHQQIRDGFSIGDP-UHFFFAOYSA-N
MW460.52 g/mol
LogP6.12
Rot. Bonds6

About methyl 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)propanoate

methyl 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)propanoate (PubChem CID 123534109) has the molecular formula C22H35Cl2NO3Si and a molecular weight of 460.52 g/mol. Its IUPAC name is methyl 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)propanoate
PubChem CID123534109
Molecular FormulaC22H35Cl2NO3Si
Molecular Weight460.52 g/mol
Exact Mass459.18
IUPAC Namemethyl 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)propanoate
SMILESCOC(=O)C(C)(c1cc(Cl)cc(Cl)c1)N1CCC(CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C22H35Cl2NO3Si/c1-21(2,3)29(6,7)28-15-16-8-10-25(11-9-16)22(4,20(26)27-5)17-12-18(23)14-19(24)13-17/h12-14,16H,8-11,15H2,1-7H3
InChIKeyMHQQIRDGFSIGDP-UHFFFAOYSA-N
XLogP6.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)propanoate?
The IUPAC name of methyl 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)propanoate (CID 123534109) is methyl 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)propanoate.
What is the SMILES notation for methyl 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)propanoate?
The canonical SMILES for methyl 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)propanoate is COC(=O)C(C)(c1cc(Cl)cc(Cl)c1)N1CCC(CO[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of methyl 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)propanoate?
The InChIKey is MHQQIRDGFSIGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35Cl2NO3Si/c1-21(2,3)29(6,7)28-15-16-8-10-25(11-9-16)22(4,20(26)27-5)17-12-18(23)14-19(24)13-17/h12-14,16H,8-11,15H2,1-7H3.
What are the key properties of methyl 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)propanoate?
methyl 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)propanoate has a molecular weight of 460.52 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-1-yl]-2-(3,5-dichlorophenyl)propanoate is sourced from PubChem (CID 123534109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).