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

C31H47NO7Si — CID 57370265

IUPAC(4-tert-butylphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-oxoacetate
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)OCc2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C31H47NO7Si/c1-19(39-40(9,10)31(5,6)7)24-25(22-12-11-13-23(37-8)26(22)33)32(27(24)34)28(35)29(36)38-18-20-14-16-21(17-15-20)30(2,3)4/h14-17,19,22-25H,11-13,18H2,1-10H3/t19-,22-,23+,24-,25-/m1/s1
InChIKeyCKJXSXZIRIMVFN-HYOIWIKGSA-N
MW573.80 g/mol
LogP5.18
Rot. Bonds7

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

(4-tert-butylphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-oxoacetate (PubChem CID 57370265) has the molecular formula C31H47NO7Si and a molecular weight of 573.80 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-oxoacetate
PubChem CID57370265
Molecular FormulaC31H47NO7Si
Molecular Weight573.80 g/mol
Exact Mass573.31
IUPAC Name(4-tert-butylphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-oxoacetate
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)OCc2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C31H47NO7Si/c1-19(39-40(9,10)31(5,6)7)24-25(22-12-11-13-23(37-8)26(22)33)32(27(24)34)28(35)29(36)38-18-20-14-16-21(17-15-20)30(2,3)4/h14-17,19,22-25H,11-13,18H2,1-10H3/t19-,22-,23+,24-,25-/m1/s1
InChIKeyCKJXSXZIRIMVFN-HYOIWIKGSA-N
XLogP5.18
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.80
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-oxoacetate?
The IUPAC name of (4-tert-butylphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-oxoacetate (CID 57370265) is (4-tert-butylphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-oxoacetate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-oxoacetate?
The canonical SMILES for (4-tert-butylphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-oxoacetate 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)OCc2ccc(C(C)(C)C)cc2)C1=O.
What is the InChIKey of (4-tert-butylphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-oxoacetate?
The InChIKey is CKJXSXZIRIMVFN-HYOIWIKGSA-N. The full InChI is InChI=1S/C31H47NO7Si/c1-19(39-40(9,10)31(5,6)7)24-25(22-12-11-13-23(37-8)26(22)33)32(27(24)34)28(35)29(36)38-18-20-14-16-21(17-15-20)30(2,3)4/h14-17,19,22-25H,11-13,18H2,1-10H3/t19-,22-,23+,24-,25-/m1/s1.
What are the key properties of (4-tert-butylphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-oxoacetate?
(4-tert-butylphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-oxoacetate has a molecular weight of 573.80 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 57370265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).