benzyl (2R,3R)-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-phenylazetidine-1-carboxylate

C26H37NO4Si — CID 11730152

IUPACbenzyl (2R,3R)-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-phenylazetidine-1-carboxylate
SMILESCC(C)C(C)(C)[Si](C)(C)OC[C@H]1N(C(=O)OCc2ccccc2)C[C@]1(O)c1ccccc1
InChIInChI=1S/C26H37NO4Si/c1-20(2)25(3,4)32(5,6)31-18-23-26(29,22-15-11-8-12-16-22)19-27(23)24(28)30-17-21-13-9-7-10-14-21/h7-16,20,23,29H,17-19H2,1-6H3/t23-,26+/m1/s1
InChIKeyJMFFJGHSAHFIPF-BVAGGSTKSA-N
MW455.67 g/mol
LogP5.55
Rot. Bonds8

About benzyl (2R,3R)-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-phenylazetidine-1-carboxylate

benzyl (2R,3R)-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-phenylazetidine-1-carboxylate (PubChem CID 11730152) has the molecular formula C26H37NO4Si and a molecular weight of 455.67 g/mol. Its IUPAC name is benzyl (2R,3R)-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-phenylazetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R)-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-phenylazetidine-1-carboxylate
PubChem CID11730152
Molecular FormulaC26H37NO4Si
Molecular Weight455.67 g/mol
Exact Mass455.25
IUPAC Namebenzyl (2R,3R)-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-phenylazetidine-1-carboxylate
SMILESCC(C)C(C)(C)[Si](C)(C)OC[C@H]1N(C(=O)OCc2ccccc2)C[C@]1(O)c1ccccc1
InChIInChI=1S/C26H37NO4Si/c1-20(2)25(3,4)32(5,6)31-18-23-26(29,22-15-11-8-12-16-22)19-27(23)24(28)30-17-21-13-9-7-10-14-21/h7-16,20,23,29H,17-19H2,1-6H3/t23-,26+/m1/s1
InChIKeyJMFFJGHSAHFIPF-BVAGGSTKSA-N
XLogP5.55
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.67
LogP ≤ 55.55
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 benzyl (2R,3R)-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-phenylazetidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R)-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-phenylazetidine-1-carboxylate (CID 11730152) is benzyl (2R,3R)-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-phenylazetidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R)-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-phenylazetidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R)-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-phenylazetidine-1-carboxylate is CC(C)C(C)(C)[Si](C)(C)OC[C@H]1N(C(=O)OCc2ccccc2)C[C@]1(O)c1ccccc1.
What is the InChIKey of benzyl (2R,3R)-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-phenylazetidine-1-carboxylate?
The InChIKey is JMFFJGHSAHFIPF-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H37NO4Si/c1-20(2)25(3,4)32(5,6)31-18-23-26(29,22-15-11-8-12-16-22)19-27(23)24(28)30-17-21-13-9-7-10-14-21/h7-16,20,23,29H,17-19H2,1-6H3/t23-,26+/m1/s1.
What are the key properties of benzyl (2R,3R)-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-phenylazetidine-1-carboxylate?
benzyl (2R,3R)-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-phenylazetidine-1-carboxylate has a molecular weight of 455.67 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-2-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-3-hydroxy-3-phenylazetidine-1-carboxylate is sourced from PubChem (CID 11730152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).