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

C27H31F6NO5Si — CID 87692297

IUPAC4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCC1C(c2ccccc2)C(OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)O
InChIInChI=1S/C27H31F6NO5Si/c1-25(2,3)40(4,5)38-15-20-22(16-9-7-6-8-10-16)21(14-34(20)24(36)37)39-23(35)17-11-18(26(28,29)30)13-19(12-17)27(31,32)33/h6-13,20-22H,14-15H2,1-5H3,(H,36,37)
InChIKeyGGEHNOVAUMXNAK-UHFFFAOYSA-N
MW591.62 g/mol
LogP7.42
Rot. Bonds6

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

4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid (PubChem CID 87692297) has the molecular formula C27H31F6NO5Si and a molecular weight of 591.62 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid
PubChem CID87692297
Molecular FormulaC27H31F6NO5Si
Molecular Weight591.62 g/mol
Exact Mass591.19
IUPAC Name4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCC1C(c2ccccc2)C(OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)O
InChIInChI=1S/C27H31F6NO5Si/c1-25(2,3)40(4,5)38-15-20-22(16-9-7-6-8-10-16)21(14-34(20)24(36)37)39-23(35)17-11-18(26(28,29)30)13-19(12-17)27(31,32)33/h6-13,20-22H,14-15H2,1-5H3,(H,36,37)
InChIKeyGGEHNOVAUMXNAK-UHFFFAOYSA-N
XLogP7.42
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.62
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid (CID 87692297) is 4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid is CC(C)(C)[Si](C)(C)OCC1C(c2ccccc2)C(OC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1C(=O)O.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid?
The InChIKey is GGEHNOVAUMXNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6NO5Si/c1-25(2,3)40(4,5)38-15-20-22(16-9-7-6-8-10-16)21(14-34(20)24(36)37)39-23(35)17-11-18(26(28,29)30)13-19(12-17)27(31,32)33/h6-13,20-22H,14-15H2,1-5H3,(H,36,37).
What are the key properties of 4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid?
4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid has a molecular weight of 591.62 g/mol, XLogP of 7.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)benzoyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87692297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).