4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid

C28H35F6NO4Si — CID 87674101

IUPAC4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid
SMILESCC(OC1CN(C(=O)O)C(CO[Si](C)(C)C(C)(C)C)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H35F6NO4Si/c1-17(19-12-20(27(29,30)31)14-21(13-19)28(32,33)34)39-23-15-35(25(36)37)22(16-38-40(5,6)26(2,3)4)24(23)18-10-8-7-9-11-18/h7-14,17,22-24H,15-16H2,1-6H3,(H,36,37)
InChIKeyFANNUNVSUZRBLP-UHFFFAOYSA-N
MW591.67 g/mol
LogP8.34
Rot. Bonds7

About 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid

4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid (PubChem CID 87674101) has the molecular formula C28H35F6NO4Si and a molecular weight of 591.67 g/mol. Its IUPAC name is 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid
PubChem CID87674101
Molecular FormulaC28H35F6NO4Si
Molecular Weight591.67 g/mol
Exact Mass591.22
IUPAC Name4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid
SMILESCC(OC1CN(C(=O)O)C(CO[Si](C)(C)C(C)(C)C)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H35F6NO4Si/c1-17(19-12-20(27(29,30)31)14-21(13-19)28(32,33)34)39-23-15-35(25(36)37)22(16-38-40(5,6)26(2,3)4)24(23)18-10-8-7-9-11-18/h7-14,17,22-24H,15-16H2,1-6H3,(H,36,37)
InChIKeyFANNUNVSUZRBLP-UHFFFAOYSA-N
XLogP8.34
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid?
The IUPAC name of 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid (CID 87674101) is 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid is CC(OC1CN(C(=O)O)C(CO[Si](C)(C)C(C)(C)C)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid?
The InChIKey is FANNUNVSUZRBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F6NO4Si/c1-17(19-12-20(27(29,30)31)14-21(13-19)28(32,33)34)39-23-15-35(25(36)37)22(16-38-40(5,6)26(2,3)4)24(23)18-10-8-7-9-11-18/h7-14,17,22-24H,15-16H2,1-6H3,(H,36,37).
What are the key properties of 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid?
4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid has a molecular weight of 591.67 g/mol, XLogP of 8.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87674101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).