(4-nitrophenyl) (2R)-2-[(2S,3S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]propanoate

C20H30N2O6Si — CID 173315249

IUPAC(4-nitrophenyl) (2R)-2-[(2S,3S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]propanoate
SMILESC[C@@H](C(=O)Oc1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)[C@H]1[C@@H](CO[SiH](C)C)C(C)(C)C
InChIInChI=1S/C20H30N2O6Si/c1-12(19(24)28-14-9-7-13(8-10-14)22(25)26)17-16(18(23)21-17)15(20(2,3)4)11-27-29(5)6/h7-10,12,15-17,29H,11H2,1-6H3,(H,21,23)/t12-,15-,16+,17-/m1/s1
InChIKeyWUOJDPPLHZARED-VDNDLQMASA-N
MW422.55 g/mol
LogP2.91
Rot. Bonds8

About (4-nitrophenyl) (2R)-2-[(2S,3S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]propanoate

(4-nitrophenyl) (2R)-2-[(2S,3S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]propanoate (PubChem CID 173315249) has the molecular formula C20H30N2O6Si and a molecular weight of 422.55 g/mol. Its IUPAC name is (4-nitrophenyl) (2R)-2-[(2S,3S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]propanoate.

Molecular Properties

Compound Name(4-nitrophenyl) (2R)-2-[(2S,3S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]propanoate
PubChem CID173315249
Molecular FormulaC20H30N2O6Si
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name(4-nitrophenyl) (2R)-2-[(2S,3S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]propanoate
SMILESC[C@@H](C(=O)Oc1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)[C@H]1[C@@H](CO[SiH](C)C)C(C)(C)C
InChIInChI=1S/C20H30N2O6Si/c1-12(19(24)28-14-9-7-13(8-10-14)22(25)26)17-16(18(23)21-17)15(20(2,3)4)11-27-29(5)6/h7-10,12,15-17,29H,11H2,1-6H3,(H,21,23)/t12-,15-,16+,17-/m1/s1
InChIKeyWUOJDPPLHZARED-VDNDLQMASA-N
XLogP2.91
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-[(2R)-4-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one
CID 173315029
(4-nitrophenyl)methyl (4R)-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopentanoate
CID 58813283
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
(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) 2-propyloctanoate
CID 151106755
3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one
CID 57269632
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719949
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095
1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene
CID 10497821
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2R)-2-[(2S,3S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]propanoate?
The IUPAC name of (4-nitrophenyl) (2R)-2-[(2S,3S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]propanoate (CID 173315249) is (4-nitrophenyl) (2R)-2-[(2S,3S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]propanoate.
What is the SMILES notation for (4-nitrophenyl) (2R)-2-[(2S,3S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]propanoate?
The canonical SMILES for (4-nitrophenyl) (2R)-2-[(2S,3S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]propanoate is C[C@@H](C(=O)Oc1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)[C@H]1[C@@H](CO[SiH](C)C)C(C)(C)C.
What is the InChIKey of (4-nitrophenyl) (2R)-2-[(2S,3S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]propanoate?
The InChIKey is WUOJDPPLHZARED-VDNDLQMASA-N. The full InChI is InChI=1S/C20H30N2O6Si/c1-12(19(24)28-14-9-7-13(8-10-14)22(25)26)17-16(18(23)21-17)15(20(2,3)4)11-27-29(5)6/h7-10,12,15-17,29H,11H2,1-6H3,(H,21,23)/t12-,15-,16+,17-/m1/s1.
What are the key properties of (4-nitrophenyl) (2R)-2-[(2S,3S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]propanoate?
(4-nitrophenyl) (2R)-2-[(2S,3S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]propanoate has a molecular weight of 422.55 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2R)-2-[(2S,3S)-3-[(2R)-1-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]propanoate is sourced from PubChem (CID 173315249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).