(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C26H35NO5Si — CID 155629918

IUPAC(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1C(=O)O
InChIInChI=1S/C26H35NO5Si/c1-25(2,3)31-24(30)27-18-17-21(22(27)23(28)29)32-33(26(4,5)6,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-22H,17-18H2,1-6H3,(H,28,29)/t21-,22-/m0/s1
InChIKeyWLOMGIJYXOBVSN-VXKWHMMOSA-N
MW469.65 g/mol
LogP4.03
Rot. Bonds5

About (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 155629918) has the molecular formula C26H35NO5Si and a molecular weight of 469.65 g/mol. Its IUPAC name is (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID155629918
Molecular FormulaC26H35NO5Si
Molecular Weight469.65 g/mol
Exact Mass469.23
IUPAC Name(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1C(=O)O
InChIInChI=1S/C26H35NO5Si/c1-25(2,3)31-24(30)27-18-17-21(22(27)23(28)29)32-33(26(4,5)6,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-22H,17-18H2,1-6H3,(H,28,29)/t21-,22-/m0/s1
InChIKeyWLOMGIJYXOBVSN-VXKWHMMOSA-N
XLogP4.03
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 155629918) is (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WLOMGIJYXOBVSN-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H35NO5Si/c1-25(2,3)31-24(30)27-18-17-21(22(27)23(28)29)32-33(26(4,5)6,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21-22H,17-18H2,1-6H3,(H,28,29)/t21-,22-/m0/s1.
What are the key properties of (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 469.65 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155629918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).