1-[(2R,3S)-1-(oxan-2-yl)-2-[1-(oxan-2-yloxy)propan-2-yl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate

C26H36N2O9 — CID 22811985

IUPAC1-[(2R,3S)-1-(oxan-2-yl)-2-[1-(oxan-2-yloxy)propan-2-yl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
SMILESCC(OOC(=O)Cc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N(C2CCCCO2)[C@@H]1C(C)COC1CCCCO1
InChIInChI=1S/C26H36N2O9/c1-17(16-35-23-8-4-6-14-34-23)25-24(26(30)27(25)21-7-3-5-13-33-21)18(2)36-37-22(29)15-19-9-11-20(12-10-19)28(31)32/h9-12,17-18,21,23-25H,3-8,13-16H2,1-2H3/t17?,18?,21?,23?,24-,25-/m1/s1
InChIKeyRGGHVRKJHJJISJ-COFWTEFSSA-N
MW520.58 g/mol
LogP3.53
Rot. Bonds11

About 1-[(2R,3S)-1-(oxan-2-yl)-2-[1-(oxan-2-yloxy)propan-2-yl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate

1-[(2R,3S)-1-(oxan-2-yl)-2-[1-(oxan-2-yloxy)propan-2-yl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate (PubChem CID 22811985) has the molecular formula C26H36N2O9 and a molecular weight of 520.58 g/mol. Its IUPAC name is 1-[(2R,3S)-1-(oxan-2-yl)-2-[1-(oxan-2-yloxy)propan-2-yl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate.

Molecular Properties

Compound Name1-[(2R,3S)-1-(oxan-2-yl)-2-[1-(oxan-2-yloxy)propan-2-yl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
PubChem CID22811985
Molecular FormulaC26H36N2O9
Molecular Weight520.58 g/mol
Exact Mass520.24
IUPAC Name1-[(2R,3S)-1-(oxan-2-yl)-2-[1-(oxan-2-yloxy)propan-2-yl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
SMILESCC(OOC(=O)Cc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N(C2CCCCO2)[C@@H]1C(C)COC1CCCCO1
InChIInChI=1S/C26H36N2O9/c1-17(16-35-23-8-4-6-14-34-23)25-24(26(30)27(25)21-7-3-5-13-33-21)18(2)36-37-22(29)15-19-9-11-20(12-10-19)28(31)32/h9-12,17-18,21,23-25H,3-8,13-16H2,1-2H3/t17?,18?,21?,23?,24-,25-/m1/s1
InChIKeyRGGHVRKJHJJISJ-COFWTEFSSA-N
XLogP3.53
TPSA126.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,3S)-1-(oxan-2-yl)-2-[2-(oxan-2-yloxy)ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
CID 22812997
3-(1-hydroxyethyl)-1-(oxan-2-yl)-4-[1-(oxan-2-yloxy)propan-2-yl]azetidin-2-one
CID 23333030
[(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate
CID 102268769
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
1-[(2S,3S)-2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
CID 22821372
1-[(2S,3S)-2-[1-bromo-2-[2-methyl-1-[(4-nitrophenyl)methoxycarbonylamino]propan-2-yl]sulfanylethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
CID 22821370
(4-nitrophenyl)methyl 3-(oxan-2-yl)-3-oxopropanoate
CID 21253099
ethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole
CID 145023696
(2R)-2-(4-nitrophenoxy)oxane
CID 101172898
(4-nitrophenyl)methyl (5S)-3-(oxan-2-yloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70595734
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
2-[(2-fluoro-5-nitrophenyl)methoxy]oxane
CID 22179631

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-1-(oxan-2-yl)-2-[1-(oxan-2-yloxy)propan-2-yl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate?
The IUPAC name of 1-[(2R,3S)-1-(oxan-2-yl)-2-[1-(oxan-2-yloxy)propan-2-yl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate (CID 22811985) is 1-[(2R,3S)-1-(oxan-2-yl)-2-[1-(oxan-2-yloxy)propan-2-yl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate.
What is the SMILES notation for 1-[(2R,3S)-1-(oxan-2-yl)-2-[1-(oxan-2-yloxy)propan-2-yl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate?
The canonical SMILES for 1-[(2R,3S)-1-(oxan-2-yl)-2-[1-(oxan-2-yloxy)propan-2-yl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate is CC(OOC(=O)Cc1ccc([N+](=O)[O-])cc1)[C@H]1C(=O)N(C2CCCCO2)[C@@H]1C(C)COC1CCCCO1.
What is the InChIKey of 1-[(2R,3S)-1-(oxan-2-yl)-2-[1-(oxan-2-yloxy)propan-2-yl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate?
The InChIKey is RGGHVRKJHJJISJ-COFWTEFSSA-N. The full InChI is InChI=1S/C26H36N2O9/c1-17(16-35-23-8-4-6-14-34-23)25-24(26(30)27(25)21-7-3-5-13-33-21)18(2)36-37-22(29)15-19-9-11-20(12-10-19)28(31)32/h9-12,17-18,21,23-25H,3-8,13-16H2,1-2H3/t17?,18?,21?,23?,24-,25-/m1/s1.
What are the key properties of 1-[(2R,3S)-1-(oxan-2-yl)-2-[1-(oxan-2-yloxy)propan-2-yl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate?
1-[(2R,3S)-1-(oxan-2-yl)-2-[1-(oxan-2-yloxy)propan-2-yl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate has a molecular weight of 520.58 g/mol, XLogP of 3.53, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-1-(oxan-2-yl)-2-[1-(oxan-2-yloxy)propan-2-yl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate is sourced from PubChem (CID 22811985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).