3-[2,2-dihydroxy-4-(4-nitrophenyl)-3-oxobutyl]-4-(2-hydroxypropyl)azetidin-2-one

C16H20N2O7 — CID 70587515

IUPAC3-[2,2-dihydroxy-4-(4-nitrophenyl)-3-oxobutyl]-4-(2-hydroxypropyl)azetidin-2-one
SMILESCC(O)CC1NC(=O)C1CC(O)(O)C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N2O7/c1-9(19)6-13-12(15(21)17-13)8-16(22,23)14(20)7-10-2-4-11(5-3-10)18(24)25/h2-5,9,12-13,19,22-23H,6-8H2,1H3,(H,17,21)
InChIKeyRTFCFFAWDBPDDT-UHFFFAOYSA-N
MW352.34 g/mol
LogP-0.34
Rot. Bonds8

About 3-[2,2-dihydroxy-4-(4-nitrophenyl)-3-oxobutyl]-4-(2-hydroxypropyl)azetidin-2-one

3-[2,2-dihydroxy-4-(4-nitrophenyl)-3-oxobutyl]-4-(2-hydroxypropyl)azetidin-2-one (PubChem CID 70587515) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is 3-[2,2-dihydroxy-4-(4-nitrophenyl)-3-oxobutyl]-4-(2-hydroxypropyl)azetidin-2-one.

Molecular Properties

Compound Name3-[2,2-dihydroxy-4-(4-nitrophenyl)-3-oxobutyl]-4-(2-hydroxypropyl)azetidin-2-one
PubChem CID70587515
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name3-[2,2-dihydroxy-4-(4-nitrophenyl)-3-oxobutyl]-4-(2-hydroxypropyl)azetidin-2-one
SMILESCC(O)CC1NC(=O)C1CC(O)(O)C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N2O7/c1-9(19)6-13-12(15(21)17-13)8-16(22,23)14(20)7-10-2-4-11(5-3-10)18(24)25/h2-5,9,12-13,19,22-23H,6-8H2,1H3,(H,17,21)
InChIKeyRTFCFFAWDBPDDT-UHFFFAOYSA-N
XLogP-0.34
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 ≤ 5-0.34
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

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
3-[1,1-dihydroxy-4-(4-nitrophenyl)-3-oxobutan-2-yl]-4-(1-hydroxypropan-2-yl)azetidin-2-one
CID 57269632
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)acetamide
CID 83058575
1-[(2S,3S)-2-[2,2-bis[(2-nitrophenyl)methylsulfanyl]ethyl]-4-oxoazetidin-3-yl]ethyl 2-(4-nitrophenyl)ethaneperoxoate
CID 22821372
2-(4-nitrophenyl)-N-(2-oxo-4-phenylazetidin-3-yl)acetamide
CID 54382038
N-(2-hydroxypropyl)-N-methyl-2-(4-nitrophenyl)acetamide
CID 62332693
potassium 2-(4-nitrophenyl)acetate
CID 15261201
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
CID 130433876
2-methyl-6-(4-nitrophenyl)hexan-3-one
CID 43520086
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dihydroxy-4-(4-nitrophenyl)-3-oxobutyl]-4-(2-hydroxypropyl)azetidin-2-one?
The IUPAC name of 3-[2,2-dihydroxy-4-(4-nitrophenyl)-3-oxobutyl]-4-(2-hydroxypropyl)azetidin-2-one (CID 70587515) is 3-[2,2-dihydroxy-4-(4-nitrophenyl)-3-oxobutyl]-4-(2-hydroxypropyl)azetidin-2-one.
What is the SMILES notation for 3-[2,2-dihydroxy-4-(4-nitrophenyl)-3-oxobutyl]-4-(2-hydroxypropyl)azetidin-2-one?
The canonical SMILES for 3-[2,2-dihydroxy-4-(4-nitrophenyl)-3-oxobutyl]-4-(2-hydroxypropyl)azetidin-2-one is CC(O)CC1NC(=O)C1CC(O)(O)C(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[2,2-dihydroxy-4-(4-nitrophenyl)-3-oxobutyl]-4-(2-hydroxypropyl)azetidin-2-one?
The InChIKey is RTFCFFAWDBPDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O7/c1-9(19)6-13-12(15(21)17-13)8-16(22,23)14(20)7-10-2-4-11(5-3-10)18(24)25/h2-5,9,12-13,19,22-23H,6-8H2,1H3,(H,17,21).
What are the key properties of 3-[2,2-dihydroxy-4-(4-nitrophenyl)-3-oxobutyl]-4-(2-hydroxypropyl)azetidin-2-one?
3-[2,2-dihydroxy-4-(4-nitrophenyl)-3-oxobutyl]-4-(2-hydroxypropyl)azetidin-2-one has a molecular weight of 352.34 g/mol, XLogP of -0.34, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dihydroxy-4-(4-nitrophenyl)-3-oxobutyl]-4-(2-hydroxypropyl)azetidin-2-one is sourced from PubChem (CID 70587515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).