(4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate

C23H34N2O7Si — CID 58813283

IUPAC(4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
SMILESCC(O[Si](C)(C)C(C)(C)C)C1C(=O)NC1[C@@H](C)C(=O)CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H34N2O7Si/c1-14(21-20(22(28)24-21)15(2)32-33(6,7)23(3,4)5)18(26)12-19(27)31-13-16-8-10-17(11-9-16)25(29)30/h8-11,14-15,20-21H,12-13H2,1-7H3,(H,24,28)/t14-,15?,20?,21?/m0/s1
InChIKeyANRSPPUCDKCRMR-XFMWWGCHSA-N
MW478.62 g/mol
LogP3.76
Rot. Bonds10

About (4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate

(4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate (PubChem CID 58813283) has the molecular formula C23H34N2O7Si and a molecular weight of 478.62 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
PubChem CID58813283
Molecular FormulaC23H34N2O7Si
Molecular Weight478.62 g/mol
Exact Mass478.21
IUPAC Name(4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
SMILESCC(O[Si](C)(C)C(C)(C)C)C1C(=O)NC1[C@@H](C)C(=O)CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H34N2O7Si/c1-14(21-20(22(28)24-21)15(2)32-33(6,7)23(3,4)5)18(26)12-19(27)31-13-16-8-10-17(11-9-16)25(29)30/h8-11,14-15,20-21H,12-13H2,1-7H3,(H,24,28)/t14-,15?,20?,21?/m0/s1
InChIKeyANRSPPUCDKCRMR-XFMWWGCHSA-N
XLogP3.76
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
The IUPAC name of (4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate (CID 58813283) is (4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate.
What is the SMILES notation for (4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
The canonical SMILES for (4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate is CC(O[Si](C)(C)C(C)(C)C)C1C(=O)NC1[C@@H](C)C(=O)CC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
The InChIKey is ANRSPPUCDKCRMR-XFMWWGCHSA-N. The full InChI is InChI=1S/C23H34N2O7Si/c1-14(21-20(22(28)24-21)15(2)32-33(6,7)23(3,4)5)18(26)12-19(27)31-13-16-8-10-17(11-9-16)25(29)30/h8-11,14-15,20-21H,12-13H2,1-7H3,(H,24,28)/t14-,15?,20?,21?/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate?
(4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate has a molecular weight of 478.62 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate is sourced from PubChem (CID 58813283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).