(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylic acid

C22H27NO5Si — CID 68920368

IUPAC(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylic acid
SMILESCC(C)(C)[Si](O[C@H]1CCN(C(=O)O)[C@@H]1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO5Si/c1-22(2,3)29(16-10-6-4-7-11-16,17-12-8-5-9-13-17)28-18-14-15-23(21(26)27)19(18)20(24)25/h4-13,18-19H,14-15H2,1-3H3,(H,24,25)(H,26,27)/t18-,19-/m0/s1
InChIKeyJAOCOHYBOPNKOA-OALUTQOASA-N
MW413.55 g/mol
LogP2.77
Rot. Bonds5

About (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylic acid

(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylic acid (PubChem CID 68920368) has the molecular formula C22H27NO5Si and a molecular weight of 413.55 g/mol. Its IUPAC name is (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylic acid
PubChem CID68920368
Molecular FormulaC22H27NO5Si
Molecular Weight413.55 g/mol
Exact Mass413.17
IUPAC Name(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylic acid
SMILESCC(C)(C)[Si](O[C@H]1CCN(C(=O)O)[C@@H]1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO5Si/c1-22(2,3)29(16-10-6-4-7-11-16,17-12-8-5-9-13-17)28-18-14-15-23(21(26)27)19(18)20(24)25/h4-13,18-19H,14-15H2,1-3H3,(H,24,25)(H,26,27)/t18-,19-/m0/s1
InChIKeyJAOCOHYBOPNKOA-OALUTQOASA-N
XLogP2.77
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.77
H-Bond Donors ≤ 52
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 (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylic acid (CID 68920368) is (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylic acid is CC(C)(C)[Si](O[C@H]1CCN(C(=O)O)[C@@H]1C(=O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylic acid?
The InChIKey is JAOCOHYBOPNKOA-OALUTQOASA-N. The full InChI is InChI=1S/C22H27NO5Si/c1-22(2,3)29(16-10-6-4-7-11-16,17-12-8-5-9-13-17)28-18-14-15-23(21(26)27)19(18)20(24)25/h4-13,18-19H,14-15H2,1-3H3,(H,24,25)(H,26,27)/t18-,19-/m0/s1.
What are the key properties of (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylic acid?
(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylic acid has a molecular weight of 413.55 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 68920368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).