[(2R,3S)-3-(2,5-dioxopyrrol-1-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] formate

C15H12N2O6 — CID 15778075

IUPAC[(2R,3S)-3-(2,5-dioxopyrrol-1-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] formate
SMILESCOc1ccc(N2C(=O)[C@@H](N3C(=O)C=CC3=O)[C@H]2OC=O)cc1
InChIInChI=1S/C15H12N2O6/c1-22-10-4-2-9(3-5-10)16-14(21)13(15(16)23-8-18)17-11(19)6-7-12(17)20/h2-8,13,15H,1H3/t13-,15-/m1/s1
InChIKeyMBLYGKQTNOJYPP-UKRRQHHQSA-N
MW316.27 g/mol
LogP-0.17
Rot. Bonds5

About [(2R,3S)-3-(2,5-dioxopyrrol-1-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] formate

[(2R,3S)-3-(2,5-dioxopyrrol-1-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] formate (PubChem CID 15778075) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is [(2R,3S)-3-(2,5-dioxopyrrol-1-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] formate.

Molecular Properties

Compound Name[(2R,3S)-3-(2,5-dioxopyrrol-1-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] formate
PubChem CID15778075
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC Name[(2R,3S)-3-(2,5-dioxopyrrol-1-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] formate
SMILESCOc1ccc(N2C(=O)[C@@H](N3C(=O)C=CC3=O)[C@H]2OC=O)cc1
InChIInChI=1S/C15H12N2O6/c1-22-10-4-2-9(3-5-10)16-14(21)13(15(16)23-8-18)17-11(19)6-7-12(17)20/h2-8,13,15H,1H3/t13-,15-/m1/s1
InChIKeyMBLYGKQTNOJYPP-UKRRQHHQSA-N
XLogP-0.17
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3S)-1-(4-methoxyphenyl)-2-[(2R,3S)-1-(4-methoxyphenyl)-4-oxo-3-phenoxyazetidin-2-yl]-4-oxoazetidin-3-yl]pyrrole-2,5-dione
CID 10347209
(2S,3S)-3-tert-butyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 15552488
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
(3S,4R)-3-ethenyl-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 14068192
(3R,4S)-1-(4-methoxyphenyl)-3-methyl-4-[(E)-3-oxobut-1-enyl]azetidin-2-one
CID 101112443
(3R,4S)-4-[(E)-but-2-en-2-yl]-1-(4-methoxyphenyl)-3-methylazetidin-2-one
CID 177457722
(3S,4S)-1-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-3-methylazetidin-2-one
CID 15675140
(4R)-1-(4-methoxyphenyl)-3-methyl-4-[(2S,3S)-3-methyloxiran-2-yl]azetidin-2-one
CID 44596638
2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-methyl-4-oxo-1,3-thiazolidin-3-yl]phenyl]-5-methyl-1,3-thiazolidin-4-one
CID 5031264
(2S)-3,3-dichloro-1-(4-methoxyphenyl)-4-oxoazetidine-2-carbaldehyde
CID 101046905

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(2,5-dioxopyrrol-1-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] formate?
The IUPAC name of [(2R,3S)-3-(2,5-dioxopyrrol-1-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] formate (CID 15778075) is [(2R,3S)-3-(2,5-dioxopyrrol-1-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] formate.
What is the SMILES notation for [(2R,3S)-3-(2,5-dioxopyrrol-1-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] formate?
The canonical SMILES for [(2R,3S)-3-(2,5-dioxopyrrol-1-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] formate is COc1ccc(N2C(=O)[C@@H](N3C(=O)C=CC3=O)[C@H]2OC=O)cc1.
What is the InChIKey of [(2R,3S)-3-(2,5-dioxopyrrol-1-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] formate?
The InChIKey is MBLYGKQTNOJYPP-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H12N2O6/c1-22-10-4-2-9(3-5-10)16-14(21)13(15(16)23-8-18)17-11(19)6-7-12(17)20/h2-8,13,15H,1H3/t13-,15-/m1/s1.
What are the key properties of [(2R,3S)-3-(2,5-dioxopyrrol-1-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] formate?
[(2R,3S)-3-(2,5-dioxopyrrol-1-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] formate has a molecular weight of 316.27 g/mol, XLogP of -0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(2,5-dioxopyrrol-1-yl)-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] formate is sourced from PubChem (CID 15778075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).