3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one

C16H20N2O7 — CID 57269632

IUPAC3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one
SMILESCC(CO)C1NC(=O)C1C(C(=O)Cc1ccc([N+](=O)[O-])cc1)C(O)O
InChIInChI=1S/C16H20N2O7/c1-8(7-19)14-13(15(21)17-14)12(16(22)23)11(20)6-9-2-4-10(5-3-9)18(24)25/h2-5,8,12-14,16,19,22-23H,6-7H2,1H3,(H,17,21)
InChIKeyDUIZFWWFUXNJJV-UHFFFAOYSA-N
MW352.34 g/mol
LogP-0.62
Rot. Bonds8

About 3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one

3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one (PubChem CID 57269632) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is 3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one.

Molecular Properties

Compound Name3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one
PubChem CID57269632
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one
SMILESCC(CO)C1NC(=O)C1C(C(=O)Cc1ccc([N+](=O)[O-])cc1)C(O)O
InChIInChI=1S/C16H20N2O7/c1-8(7-19)14-13(15(21)17-14)12(16(22)23)11(20)6-9-2-4-10(5-3-9)18(24)25/h2-5,8,12-14,16,19,22-23H,6-7H2,1H3,(H,17,21)
InChIKeyDUIZFWWFUXNJJV-UHFFFAOYSA-N
XLogP-0.62
TPSA150.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

(4-nitrophenyl)methyl N-[(2R,3R)-2-[(2R)-1-hydroxypropan-2-yl]-4-oxoazetidin-3-yl]carbamate
CID 54172781
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
(4-nitrophenyl)methyl 4-[(2R,3R)-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 70572947
(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
(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
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
[(1S)-1-[(2R,3S)-2-(2-hydroxyethyl)-4-oxoazetidin-3-yl]ethyl] (4-nitrophenyl)methyl carbonate
CID 56606203
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)acetamide
CID 83058575
3-[2,2-dihydroxy-4-(4-nitrophenyl)-3-oxobutyl]-4-(2-hydroxypropyl)azetidin-2-one
CID 70587515
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide
CID 79247463
N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide
CID 65032219

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one?
The IUPAC name of 3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one (CID 57269632) is 3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one.
What is the SMILES notation for 3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one?
The canonical SMILES for 3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one is CC(CO)C1NC(=O)C1C(C(=O)Cc1ccc([N+](=O)[O-])cc1)C(O)O.
What is the InChIKey of 3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one?
The InChIKey is DUIZFWWFUXNJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O7/c1-8(7-19)14-13(15(21)17-14)12(16(22)23)11(20)6-9-2-4-10(5-3-9)18(24)25/h2-5,8,12-14,16,19,22-23H,6-7H2,1H3,(H,17,21).
What are the key properties of 3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one?
3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one has a molecular weight of 352.34 g/mol, XLogP of -0.62, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one is sourced from PubChem (CID 57269632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).