(2S,3R)-2-tert-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]pyrrolidine-1-carboxylic acid

C36H59NO5Si2 — CID 90345364

IUPAC(2S,3R)-2-tert-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(CO[Si](C)(C)C(C)(C)C)[C@@H](c2cc(CO[Si](C)(C)C(C)(C)C)cc(OCc3ccccc3)c2)CCN1C(=O)O
InChIInChI=1S/C36H59NO5Si2/c1-33(2,3)36(26-42-44(12,13)35(7,8)9)31(19-20-37(36)32(38)39)29-21-28(25-41-43(10,11)34(4,5)6)22-30(23-29)40-24-27-17-15-14-16-18-27/h14-18,21-23,31H,19-20,24-26H2,1-13H3,(H,38,39)/t31-,36+/m1/s1
InChIKeyJWMWPYDYPQNGBH-PJTQZDKOSA-N
MW642.04 g/mol
LogP10.06
Rot. Bonds10

About (2S,3R)-2-tert-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]pyrrolidine-1-carboxylic acid

(2S,3R)-2-tert-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]pyrrolidine-1-carboxylic acid (PubChem CID 90345364) has the molecular formula C36H59NO5Si2 and a molecular weight of 642.04 g/mol. Its IUPAC name is (2S,3R)-2-tert-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-tert-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]pyrrolidine-1-carboxylic acid
PubChem CID90345364
Molecular FormulaC36H59NO5Si2
Molecular Weight642.04 g/mol
Exact Mass641.39
IUPAC Name(2S,3R)-2-tert-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(CO[Si](C)(C)C(C)(C)C)[C@@H](c2cc(CO[Si](C)(C)C(C)(C)C)cc(OCc3ccccc3)c2)CCN1C(=O)O
InChIInChI=1S/C36H59NO5Si2/c1-33(2,3)36(26-42-44(12,13)35(7,8)9)31(19-20-37(36)32(38)39)29-21-28(25-41-43(10,11)34(4,5)6)22-30(23-29)40-24-27-17-15-14-16-18-27/h14-18,21-23,31H,19-20,24-26H2,1-13H3,(H,38,39)/t31-,36+/m1/s1
InChIKeyJWMWPYDYPQNGBH-PJTQZDKOSA-N
XLogP10.06
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.04
LogP ≤ 510.06
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,3R)-2-tert-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3R)-2-tert-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]pyrrolidine-1-carboxylic acid (CID 90345364) is (2S,3R)-2-tert-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-tert-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3R)-2-tert-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]pyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(CO[Si](C)(C)C(C)(C)C)[C@@H](c2cc(CO[Si](C)(C)C(C)(C)C)cc(OCc3ccccc3)c2)CCN1C(=O)O.
What is the InChIKey of (2S,3R)-2-tert-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]pyrrolidine-1-carboxylic acid?
The InChIKey is JWMWPYDYPQNGBH-PJTQZDKOSA-N. The full InChI is InChI=1S/C36H59NO5Si2/c1-33(2,3)36(26-42-44(12,13)35(7,8)9)31(19-20-37(36)32(38)39)29-21-28(25-41-43(10,11)34(4,5)6)22-30(23-29)40-24-27-17-15-14-16-18-27/h14-18,21-23,31H,19-20,24-26H2,1-13H3,(H,38,39)/t31-,36+/m1/s1.
What are the key properties of (2S,3R)-2-tert-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]pyrrolidine-1-carboxylic acid?
(2S,3R)-2-tert-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]pyrrolidine-1-carboxylic acid has a molecular weight of 642.04 g/mol, XLogP of 10.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-tert-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90345364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).