(4-nitrophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-3-oxobutanoate

C23H24N2O8 — CID 67683895

IUPAC(4-nitrophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
SMILESCOc1ccc(N2C(=O)[C@H]([C@@H](C)O)[C@H]2CC(=O)CC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H24N2O8/c1-14(26)22-20(24(23(22)29)16-7-9-19(32-2)10-8-16)11-18(27)12-21(28)33-13-15-3-5-17(6-4-15)25(30)31/h3-10,14,20,22,26H,11-13H2,1-2H3/t14-,20-,22-/m1/s1
InChIKeyVPEFPNIOKKGREX-JEWAVWJGSA-N
MW456.45 g/mol
LogP2.41
Rot. Bonds10

About (4-nitrophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-3-oxobutanoate

(4-nitrophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-3-oxobutanoate (PubChem CID 67683895) has the molecular formula C23H24N2O8 and a molecular weight of 456.45 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-3-oxobutanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
PubChem CID67683895
Molecular FormulaC23H24N2O8
Molecular Weight456.45 g/mol
Exact Mass456.15
IUPAC Name(4-nitrophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
SMILESCOc1ccc(N2C(=O)[C@H]([C@@H](C)O)[C@H]2CC(=O)CC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H24N2O8/c1-14(26)22-20(24(23(22)29)16-7-9-19(32-2)10-8-16)11-18(27)12-21(28)33-13-15-3-5-17(6-4-15)25(30)31/h3-10,14,20,22,26H,11-13H2,1-2H3/t14-,20-,22-/m1/s1
InChIKeyVPEFPNIOKKGREX-JEWAVWJGSA-N
XLogP2.41
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 4-[(2R,3R)-3-(1-hydroxyethyl)-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 70572947
(5R,6S)-6-[(1S)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70452427
(4-nitrophenyl)methyl 3-[[(2R,3S)-1-(3-methylbutan-2-yl)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl]methyl]but-3-enoate
CID 88725088
(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1310146
(4-nitrophenyl)methyl (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10625006
methyl (2R,3R)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14704918
methyl 3-methyl-2-[2-[2-methylidene-4-[(4-nitrophenyl)methoxy]-4-oxobutyl]-3-[(1S)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]but-2-enoate
CID 57090914
(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 138675194
ethyl (2S,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11748384
(4-nitrophenyl)methyl (5R,6S)-3-[4-[(2,4-dimethoxyphenyl)methoxycarbonyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70436097
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-[2-(3-methoxypyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate chloride
CID 70449669
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-3-oxobutanoate?
The IUPAC name of (4-nitrophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-3-oxobutanoate (CID 67683895) is (4-nitrophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-3-oxobutanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-3-oxobutanoate?
The canonical SMILES for (4-nitrophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-3-oxobutanoate is COc1ccc(N2C(=O)[C@H]([C@@H](C)O)[C@H]2CC(=O)CC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-3-oxobutanoate?
The InChIKey is VPEFPNIOKKGREX-JEWAVWJGSA-N. The full InChI is InChI=1S/C23H24N2O8/c1-14(26)22-20(24(23(22)29)16-7-9-19(32-2)10-8-16)11-18(27)12-21(28)33-13-15-3-5-17(6-4-15)25(30)31/h3-10,14,20,22,26H,11-13H2,1-2H3/t14-,20-,22-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-3-oxobutanoate?
(4-nitrophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-3-oxobutanoate has a molecular weight of 456.45 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-3-oxobutanoate is sourced from PubChem (CID 67683895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).