[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)-4-oxoazetidin-2-yl] benzoate

C19H29NO5Si — CID 10948891

IUPAC[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)-4-oxoazetidin-2-yl] benzoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(CO)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H29NO5Si/c1-13(25-26(5,6)19(2,3)4)15-16(22)20(12-21)17(15)24-18(23)14-10-8-7-9-11-14/h7-11,13,15,17,21H,12H2,1-6H3/t13-,15+,17-/m1/s1
InChIKeyPDSBDRWXDSMCPB-UKPHBRMFSA-N
MW379.53 g/mol
LogP2.99
Rot. Bonds6

About [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)-4-oxoazetidin-2-yl] benzoate

[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)-4-oxoazetidin-2-yl] benzoate (PubChem CID 10948891) has the molecular formula C19H29NO5Si and a molecular weight of 379.53 g/mol. Its IUPAC name is [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)-4-oxoazetidin-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)-4-oxoazetidin-2-yl] benzoate
PubChem CID10948891
Molecular FormulaC19H29NO5Si
Molecular Weight379.53 g/mol
Exact Mass379.18
IUPAC Name[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)-4-oxoazetidin-2-yl] benzoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(CO)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C19H29NO5Si/c1-13(25-26(5,6)19(2,3)4)15-16(22)20(12-21)17(15)24-18(23)14-10-8-7-9-11-14/h7-11,13,15,17,21H,12H2,1-6H3/t13-,15+,17-/m1/s1
InChIKeyPDSBDRWXDSMCPB-UKPHBRMFSA-N
XLogP2.99
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)-4-oxoazetidin-2-yl] benzoate?
The IUPAC name of [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)-4-oxoazetidin-2-yl] benzoate (CID 10948891) is [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)-4-oxoazetidin-2-yl] benzoate.
What is the SMILES notation for [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)-4-oxoazetidin-2-yl] benzoate?
The canonical SMILES for [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)-4-oxoazetidin-2-yl] benzoate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(CO)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)-4-oxoazetidin-2-yl] benzoate?
The InChIKey is PDSBDRWXDSMCPB-UKPHBRMFSA-N. The full InChI is InChI=1S/C19H29NO5Si/c1-13(25-26(5,6)19(2,3)4)15-16(22)20(12-21)17(15)24-18(23)14-10-8-7-9-11-14/h7-11,13,15,17,21H,12H2,1-6H3/t13-,15+,17-/m1/s1.
What are the key properties of [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)-4-oxoazetidin-2-yl] benzoate?
[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)-4-oxoazetidin-2-yl] benzoate has a molecular weight of 379.53 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(hydroxymethyl)-4-oxoazetidin-2-yl] benzoate is sourced from PubChem (CID 10948891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).