methyl 4-bromo-2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypyrrolidin-1-yl]-6-fluorobenzoate

C29H33BrFNO4Si — CID 178027689

IUPACmethyl 4-bromo-2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypyrrolidin-1-yl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cc(Br)cc1N1CCC(O)C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H33BrFNO4Si/c1-29(2,3)37(21-11-7-5-8-12-21,22-13-9-6-10-14-22)36-19-25-26(33)15-16-32(25)24-18-20(30)17-23(31)27(24)28(34)35-4/h5-14,17-18,25-26,33H,15-16,19H2,1-4H3
InChIKeyVDWPQVVFVOFCQA-UHFFFAOYSA-N
MW586.57 g/mol
LogP4.89
Rot. Bonds7

About methyl 4-bromo-2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypyrrolidin-1-yl]-6-fluorobenzoate

methyl 4-bromo-2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypyrrolidin-1-yl]-6-fluorobenzoate (PubChem CID 178027689) has the molecular formula C29H33BrFNO4Si and a molecular weight of 586.57 g/mol. Its IUPAC name is methyl 4-bromo-2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypyrrolidin-1-yl]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypyrrolidin-1-yl]-6-fluorobenzoate
PubChem CID178027689
Molecular FormulaC29H33BrFNO4Si
Molecular Weight586.57 g/mol
Exact Mass585.13
IUPAC Namemethyl 4-bromo-2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypyrrolidin-1-yl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cc(Br)cc1N1CCC(O)C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H33BrFNO4Si/c1-29(2,3)37(21-11-7-5-8-12-21,22-13-9-6-10-14-22)36-19-25-26(33)15-16-32(25)24-18-20(30)17-23(31)27(24)28(34)35-4/h5-14,17-18,25-26,33H,15-16,19H2,1-4H3
InChIKeyVDWPQVVFVOFCQA-UHFFFAOYSA-N
XLogP4.89
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.57
LogP ≤ 54.89
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 4-bromo-2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypyrrolidin-1-yl]-6-fluorobenzoate?
The IUPAC name of methyl 4-bromo-2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypyrrolidin-1-yl]-6-fluorobenzoate (CID 178027689) is methyl 4-bromo-2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypyrrolidin-1-yl]-6-fluorobenzoate.
What is the SMILES notation for methyl 4-bromo-2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypyrrolidin-1-yl]-6-fluorobenzoate?
The canonical SMILES for methyl 4-bromo-2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypyrrolidin-1-yl]-6-fluorobenzoate is COC(=O)c1c(F)cc(Br)cc1N1CCC(O)C1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 4-bromo-2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypyrrolidin-1-yl]-6-fluorobenzoate?
The InChIKey is VDWPQVVFVOFCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrFNO4Si/c1-29(2,3)37(21-11-7-5-8-12-21,22-13-9-6-10-14-22)36-19-25-26(33)15-16-32(25)24-18-20(30)17-23(31)27(24)28(34)35-4/h5-14,17-18,25-26,33H,15-16,19H2,1-4H3.
What are the key properties of methyl 4-bromo-2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypyrrolidin-1-yl]-6-fluorobenzoate?
methyl 4-bromo-2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypyrrolidin-1-yl]-6-fluorobenzoate has a molecular weight of 586.57 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypyrrolidin-1-yl]-6-fluorobenzoate is sourced from PubChem (CID 178027689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).