(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid

C28H30FNO3Si — CID 174056653

IUPAC(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid
SMILESCC(C)(C)[Si](OC[C@@H]1C=C(c2ccc(F)cc2)CN1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30FNO3Si/c1-28(2,3)34(25-10-6-4-7-11-25,26-12-8-5-9-13-26)33-20-24-18-22(19-30(24)27(31)32)21-14-16-23(29)17-15-21/h4-18,24H,19-20H2,1-3H3,(H,31,32)/t24-/m0/s1
InChIKeyXLGCTECSJPRARJ-DEOSSOPVSA-N
MW475.64 g/mol
LogP5.15
Rot. Bonds6

About (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid

(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 174056653) has the molecular formula C28H30FNO3Si and a molecular weight of 475.64 g/mol. Its IUPAC name is (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid
PubChem CID174056653
Molecular FormulaC28H30FNO3Si
Molecular Weight475.64 g/mol
Exact Mass475.20
IUPAC Name(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid
SMILESCC(C)(C)[Si](OC[C@@H]1C=C(c2ccc(F)cc2)CN1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30FNO3Si/c1-28(2,3)34(25-10-6-4-7-11-25,26-12-8-5-9-13-26)33-20-24-18-22(19-30(24)27(31)32)21-14-16-23(29)17-15-21/h4-18,24H,19-20H2,1-3H3,(H,31,32)/t24-/m0/s1
InChIKeyXLGCTECSJPRARJ-DEOSSOPVSA-N
XLogP5.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid?
The IUPAC name of (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid (CID 174056653) is (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid is CC(C)(C)[Si](OC[C@@H]1C=C(c2ccc(F)cc2)CN1C(=O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid?
The InChIKey is XLGCTECSJPRARJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30FNO3Si/c1-28(2,3)34(25-10-6-4-7-11-25,26-12-8-5-9-13-26)33-20-24-18-22(19-30(24)27(31)32)21-14-16-23(29)17-15-21/h4-18,24H,19-20H2,1-3H3,(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid?
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 475.64 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 174056653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).