[(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate

C16H12N2O5 — CID 15419481

IUPAC[(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate
SMILESO=C(O[C@@H]1C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H12N2O5/c19-15-14(23-16(20)11-4-2-1-3-5-11)13(17-15)10-6-8-12(9-7-10)18(21)22/h1-9,13-14H,(H,17,19)/t13-,14-/m0/s1
InChIKeyMNHOVBFHVVRDIB-KBPBESRZSA-N
MW312.28 g/mol
LogP1.99
Rot. Bonds4

About [(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate

[(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate (PubChem CID 15419481) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is [(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate
PubChem CID15419481
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name[(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate
SMILESO=C(O[C@@H]1C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H12N2O5/c19-15-14(23-16(20)11-4-2-1-3-5-11)13(17-15)10-6-8-12(9-7-10)18(21)22/h1-9,13-14H,(H,17,19)/t13-,14-/m0/s1
InChIKeyMNHOVBFHVVRDIB-KBPBESRZSA-N
XLogP1.99
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-2-(3-phenylazetidin-1-yl)cyclohexyl] 4-nitrobenzoate
CID 169030309
guanidine;(4-nitrophenyl) benzoate
CID 68771606
(4S,5R,6S)-5-benzoyl-4-hydroxy-6-(4-nitrophenyl)-4-(trifluoromethyl)-1,3-diazinan-2-one
CID 6556815
3-(4-nitrophenyl)-1,3-dihydroindol-2-one
CID 112758281
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
2-(4-nitrophenyl)-N-(2-oxo-4-phenylazetidin-3-yl)acetamide
CID 54382038
[(2R,3S)-3-(4-nitrophenyl)aziridin-2-yl]-(4-phenylphenyl)methanone
CID 23266933
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
[(1R,2R,5S)-5-methyl-1-phenyl-6-oxabicyclo[3.1.0]hexan-2-yl] 4-nitrobenzoate
CID 101087693
[(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate
CID 10991812
2-phenylethyl 4-methylidene-6-(4-nitrophenyl)-2-oxo-1,3-diazinane-5-carboxylate
CID 4564475

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate?
The IUPAC name of [(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate (CID 15419481) is [(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate.
What is the SMILES notation for [(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate?
The canonical SMILES for [(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate is O=C(O[C@@H]1C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of [(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate?
The InChIKey is MNHOVBFHVVRDIB-KBPBESRZSA-N. The full InChI is InChI=1S/C16H12N2O5/c19-15-14(23-16(20)11-4-2-1-3-5-11)13(17-15)10-6-8-12(9-7-10)18(21)22/h1-9,13-14H,(H,17,19)/t13-,14-/m0/s1.
What are the key properties of [(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate?
[(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate has a molecular weight of 312.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-(4-nitrophenyl)-4-oxoazetidin-3-yl] benzoate is sourced from PubChem (CID 15419481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).