(4-methoxyphenyl)methyl (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate

C22H35NO5Si — CID 15223699

IUPAC(4-methoxyphenyl)methyl (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate
SMILESCOc1ccc(COC(=O)[C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C22H35NO5Si/c1-14(21(25)27-13-16-9-11-17(26-6)12-10-16)19-18(20(24)23-19)15(2)28-29(7,8)22(3,4)5/h9-12,14-15,18-19H,13H2,1-8H3,(H,23,24)/t14-,15-,18-,19-/m1/s1
InChIKeyQLBQWLAYCZNVIZ-OHDICMOHSA-N
MW421.61 g/mol
LogP3.90
Rot. Bonds8

About (4-methoxyphenyl)methyl (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate

(4-methoxyphenyl)methyl (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate (PubChem CID 15223699) has the molecular formula C22H35NO5Si and a molecular weight of 421.61 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate
PubChem CID15223699
Molecular FormulaC22H35NO5Si
Molecular Weight421.61 g/mol
Exact Mass421.23
IUPAC Name(4-methoxyphenyl)methyl (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate
SMILESCOc1ccc(COC(=O)[C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C22H35NO5Si/c1-14(21(25)27-13-16-9-11-17(26-6)12-10-16)19-18(20(24)23-19)15(2)28-29(7,8)22(3,4)5/h9-12,14-15,18-19H,13H2,1-8H3,(H,23,24)/t14-,15-,18-,19-/m1/s1
InChIKeyQLBQWLAYCZNVIZ-OHDICMOHSA-N
XLogP3.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 53.90
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 (4-methoxyphenyl)methyl (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate?
The IUPAC name of (4-methoxyphenyl)methyl (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate (CID 15223699) is (4-methoxyphenyl)methyl (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate?
The canonical SMILES for (4-methoxyphenyl)methyl (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate is COc1ccc(COC(=O)[C@H](C)[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate?
The InChIKey is QLBQWLAYCZNVIZ-OHDICMOHSA-N. The full InChI is InChI=1S/C22H35NO5Si/c1-14(21(25)27-13-16-9-11-17(26-6)12-10-16)19-18(20(24)23-19)15(2)28-29(7,8)22(3,4)5/h9-12,14-15,18-19H,13H2,1-8H3,(H,23,24)/t14-,15-,18-,19-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate?
(4-methoxyphenyl)methyl (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate has a molecular weight of 421.61 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate is sourced from PubChem (CID 15223699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).