benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate

C27H41NO7Si — CID 67690044

IUPACbenzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate
SMILESCO[C@H]1CCC[C@H]([C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N2C(O)C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C27H41NO7Si/c1-17(35-36(6,7)27(2,3)4)21-22(19-14-11-15-20(33-5)23(19)29)28(24(21)30)25(31)26(32)34-16-18-12-9-8-10-13-18/h8-10,12-13,17,19-22,25,31H,11,14-16H2,1-7H3/t17-,19-,20+,21-,22-,25?/m1/s1
InChIKeyAQNHEDZOZRWBBT-XQSMXMFVSA-N
MW519.71 g/mol
LogP3.67
Rot. Bonds9

About benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate

benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate (PubChem CID 67690044) has the molecular formula C27H41NO7Si and a molecular weight of 519.71 g/mol. Its IUPAC name is benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namebenzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate
PubChem CID67690044
Molecular FormulaC27H41NO7Si
Molecular Weight519.71 g/mol
Exact Mass519.27
IUPAC Namebenzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate
SMILESCO[C@H]1CCC[C@H]([C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N2C(O)C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C27H41NO7Si/c1-17(35-36(6,7)27(2,3)4)21-22(19-14-11-15-20(33-5)23(19)29)28(24(21)30)25(31)26(32)34-16-18-12-9-8-10-13-18/h8-10,12-13,17,19-22,25,31H,11,14-16H2,1-7H3/t17-,19-,20+,21-,22-,25?/m1/s1
InChIKeyAQNHEDZOZRWBBT-XQSMXMFVSA-N
XLogP3.67
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.71
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate?
The IUPAC name of benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate (CID 67690044) is benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate.
What is the SMILES notation for benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate?
The canonical SMILES for benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate is CO[C@H]1CCC[C@H]([C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N2C(O)C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate?
The InChIKey is AQNHEDZOZRWBBT-XQSMXMFVSA-N. The full InChI is InChI=1S/C27H41NO7Si/c1-17(35-36(6,7)27(2,3)4)21-22(19-14-11-15-20(33-5)23(19)29)28(24(21)30)25(31)26(32)34-16-18-12-9-8-10-13-18/h8-10,12-13,17,19-22,25,31H,11,14-16H2,1-7H3/t17-,19-,20+,21-,22-,25?/m1/s1.
What are the key properties of benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate?
benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate has a molecular weight of 519.71 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate is sourced from PubChem (CID 67690044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).