1-[[tert-butyl(dimethyl)silyl]oxymethoxycarbonyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylic acid

C26H34FNO6Si — CID 90733784

IUPAC1-[[tert-butyl(dimethyl)silyl]oxymethoxycarbonyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCOC(=O)N1C(C(=O)O)CCC1c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C26H34FNO6Si/c1-26(2,3)35(4,5)34-17-33-25(31)28-22(14-15-23(28)24(29)30)18-10-12-20(13-11-18)32-16-19-8-6-7-9-21(19)27/h6-13,22-23H,14-17H2,1-5H3,(H,29,30)
InChIKeyAESVBMCFHXNJPX-UHFFFAOYSA-N
MW503.64 g/mol
LogP6.11
Rot. Bonds8

About 1-[[tert-butyl(dimethyl)silyl]oxymethoxycarbonyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylic acid

1-[[tert-butyl(dimethyl)silyl]oxymethoxycarbonyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 90733784) has the molecular formula C26H34FNO6Si and a molecular weight of 503.64 g/mol. Its IUPAC name is 1-[[tert-butyl(dimethyl)silyl]oxymethoxycarbonyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[tert-butyl(dimethyl)silyl]oxymethoxycarbonyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylic acid
PubChem CID90733784
Molecular FormulaC26H34FNO6Si
Molecular Weight503.64 g/mol
Exact Mass503.21
IUPAC Name1-[[tert-butyl(dimethyl)silyl]oxymethoxycarbonyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCOC(=O)N1C(C(=O)O)CCC1c1ccc(OCc2ccccc2F)cc1
InChIInChI=1S/C26H34FNO6Si/c1-26(2,3)35(4,5)34-17-33-25(31)28-22(14-15-23(28)24(29)30)18-10-12-20(13-11-18)32-16-19-8-6-7-9-21(19)27/h6-13,22-23H,14-17H2,1-5H3,(H,29,30)
InChIKeyAESVBMCFHXNJPX-UHFFFAOYSA-N
XLogP6.11
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[tert-butyl(dimethyl)silyl]oxymethoxycarbonyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[tert-butyl(dimethyl)silyl]oxymethoxycarbonyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylic acid (CID 90733784) is 1-[[tert-butyl(dimethyl)silyl]oxymethoxycarbonyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[tert-butyl(dimethyl)silyl]oxymethoxycarbonyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[tert-butyl(dimethyl)silyl]oxymethoxycarbonyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylic acid is CC(C)(C)[Si](C)(C)OCOC(=O)N1C(C(=O)O)CCC1c1ccc(OCc2ccccc2F)cc1.
What is the InChIKey of 1-[[tert-butyl(dimethyl)silyl]oxymethoxycarbonyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AESVBMCFHXNJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO6Si/c1-26(2,3)35(4,5)34-17-33-25(31)28-22(14-15-23(28)24(29)30)18-10-12-20(13-11-18)32-16-19-8-6-7-9-21(19)27/h6-13,22-23H,14-17H2,1-5H3,(H,29,30).
What are the key properties of 1-[[tert-butyl(dimethyl)silyl]oxymethoxycarbonyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylic acid?
1-[[tert-butyl(dimethyl)silyl]oxymethoxycarbonyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 503.64 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[tert-butyl(dimethyl)silyl]oxymethoxycarbonyl]-5-[4-[(2-fluorophenyl)methoxy]phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90733784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).