methyl (2S)-2-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate

C16H15NO5 — CID 102195550

IUPACmethyl (2S)-2-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@]1([C@@H]2CC(=O)NC2=O)CCc2ccccc2C1=O
InChIInChI=1S/C16H15NO5/c1-22-15(21)16(11-8-12(18)17-14(11)20)7-6-9-4-2-3-5-10(9)13(16)19/h2-5,11H,6-8H2,1H3,(H,17,18,20)/t11-,16+/m1/s1
InChIKeyZDVWYUXEOXTOFN-BZNIZROVSA-N
MW301.30 g/mol
LogP0.64
Rot. Bonds2

About methyl (2S)-2-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate

methyl (2S)-2-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 102195550) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl (2S)-2-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
PubChem CID102195550
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Namemethyl (2S)-2-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@]1([C@@H]2CC(=O)NC2=O)CCc2ccccc2C1=O
InChIInChI=1S/C16H15NO5/c1-22-15(21)16(11-8-12(18)17-14(11)20)7-6-9-4-2-3-5-10(9)13(16)19/h2-5,11H,6-8H2,1H3,(H,17,18,20)/t11-,16+/m1/s1
InChIKeyZDVWYUXEOXTOFN-BZNIZROVSA-N
XLogP0.64
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate with MolForge

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Related Compounds

methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101369377
methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate
CID 102173835
methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate
CID 134850202
methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 177400727
methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
CID 13461881
(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941
methyl 6-oxo-9,10-dihydrophenanthrene-8a-carboxylate
CID 132579646
propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 162401307
tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 122381323
tert-butyl (2S)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 134843164
[(3R)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 155713089
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl (2S)-2-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate (CID 102195550) is methyl (2S)-2-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (2S)-2-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate is COC(=O)[C@]1([C@@H]2CC(=O)NC2=O)CCc2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is ZDVWYUXEOXTOFN-BZNIZROVSA-N. The full InChI is InChI=1S/C16H15NO5/c1-22-15(21)16(11-8-12(18)17-14(11)20)7-6-9-4-2-3-5-10(9)13(16)19/h2-5,11H,6-8H2,1H3,(H,17,18,20)/t11-,16+/m1/s1.
What are the key properties of methyl (2S)-2-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
methyl (2S)-2-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 102195550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).