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

C25H34N2O9 — CID 22812997

IUPAC1-[(2R,3S)-1-(oxan-2-yl)-2-[2-(oxan-2-yloxy)ethyl]-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]1CCOC1CCCCO1
InChIInChI=1S/C25H34N2O9/c1-17(35-36-22(28)16-18-8-10-19(11-9-18)27(30)31)24-20(12-15-34-23-7-3-5-14-33-23)26(25(24)29)21-6-2-4-13-32-21/h8-11,17,20-21,23-24H,2-7,12-16H2,1H3/t17?,20-,21?,23?,24-/m1/s1
InChIKeyBMNVUFROABYKEN-UGFOSSBDSA-N
MW506.55 g/mol
LogP3.29
Rot. Bonds11

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

1-[(2R,3S)-1-(oxan-2-yl)-2-[2-(oxan-2-yloxy)ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate (PubChem CID 22812997) has the molecular formula C25H34N2O9 and a molecular weight of 506.55 g/mol. Its IUPAC name is 1-[(2R,3S)-1-(oxan-2-yl)-2-[2-(oxan-2-yloxy)ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate.

Molecular Properties

Compound Name1-[(2R,3S)-1-(oxan-2-yl)-2-[2-(oxan-2-yloxy)ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
PubChem CID22812997
Molecular FormulaC25H34N2O9
Molecular Weight506.55 g/mol
Exact Mass506.23
IUPAC Name1-[(2R,3S)-1-(oxan-2-yl)-2-[2-(oxan-2-yloxy)ethyl]-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]1CCOC1CCCCO1
InChIInChI=1S/C25H34N2O9/c1-17(35-36-22(28)16-18-8-10-19(11-9-18)27(30)31)24-20(12-15-34-23-7-3-5-14-33-23)26(25(24)29)21-6-2-4-13-32-21/h8-11,17,20-21,23-24H,2-7,12-16H2,1H3/t17?,20-,21?,23?,24-/m1/s1
InChIKeyBMNVUFROABYKEN-UGFOSSBDSA-N
XLogP3.29
TPSA126.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 53.29
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-[1-(oxan-2-yloxy)propan-2-yl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
CID 22811985
ethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole
CID 145023696
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
[(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate
CID 102268769
3-(1-hydroxyethyl)-1-(oxan-2-yl)-4-[1-(oxan-2-yloxy)propan-2-yl]azetidin-2-one
CID 23333030
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
(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
2-[(3-nitrophenyl)methoxy]oxane
CID 10955574

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-1-(oxan-2-yl)-2-[2-(oxan-2-yloxy)ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate?
The IUPAC name of 1-[(2R,3S)-1-(oxan-2-yl)-2-[2-(oxan-2-yloxy)ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate (CID 22812997) is 1-[(2R,3S)-1-(oxan-2-yl)-2-[2-(oxan-2-yloxy)ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate.
What is the SMILES notation for 1-[(2R,3S)-1-(oxan-2-yl)-2-[2-(oxan-2-yloxy)ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate?
The canonical SMILES for 1-[(2R,3S)-1-(oxan-2-yl)-2-[2-(oxan-2-yloxy)ethyl]-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]1CCOC1CCCCO1.
What is the InChIKey of 1-[(2R,3S)-1-(oxan-2-yl)-2-[2-(oxan-2-yloxy)ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate?
The InChIKey is BMNVUFROABYKEN-UGFOSSBDSA-N. The full InChI is InChI=1S/C25H34N2O9/c1-17(35-36-22(28)16-18-8-10-19(11-9-18)27(30)31)24-20(12-15-34-23-7-3-5-14-33-23)26(25(24)29)21-6-2-4-13-32-21/h8-11,17,20-21,23-24H,2-7,12-16H2,1H3/t17?,20-,21?,23?,24-/m1/s1.
What are the key properties of 1-[(2R,3S)-1-(oxan-2-yl)-2-[2-(oxan-2-yloxy)ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate?
1-[(2R,3S)-1-(oxan-2-yl)-2-[2-(oxan-2-yloxy)ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate has a molecular weight of 506.55 g/mol, XLogP of 3.29, 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-[2-(oxan-2-yloxy)ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate is sourced from PubChem (CID 22812997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).