(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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Related Compounds

(E)-3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]sulfinyl-1-hydroxy-1-[(4-nitrophenyl)methoxy]prop-1-ene-2-diazonium
CID 11092438
(4-nitrophenyl)methyl (7R,8S)-8-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-9-oxo-1-azabicyclo[5.2.0]non-4-ene-2-carboxylate
CID 10552486
(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(ethylcarbamoyloxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 175783601
(4-nitrophenyl)methyl 4-[(2R,3R)-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 70572947
(4-nitrophenyl)methyl 2-[(2R,3S)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-hydroxyacetate
CID 88649506
(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanyl-1-oxidoazetidin-1-ium-1-yl]acetate
CID 88650534
(4-nitrophenyl)methyl (4R)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-imino-3-oxopentanoate
CID 11003342
(4-nitrophenyl)methyl (4R)-2-diazo-4-[(3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 135745735
(4-nitrophenyl)methyl 4-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 57282690
O-[(4-nitrophenyl)methyl] (5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carbothioate
CID 139885432
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-7-oxo-3-(2-oxopyrrolidin-3-yl)sulfanyl-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56636165
(4-nitrophenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-oxoacetate
CID 13476338

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).