methyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C15H16N2O6 — CID 699190

IUPACmethyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)CN[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C15H16N2O6/c1-22-13(19)8-16-11-7-12(18)17(14(11)20)10-5-3-9(4-6-10)15(21)23-2/h3-6,11,16H,7-8H2,1-2H3/t11-/m1/s1
InChIKeyISKUCXCCXDIVRI-LLVKDONJSA-N
MW320.30 g/mol
LogP-0.13
Rot. Bonds5

About methyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 699190) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is methyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID699190
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Namemethyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)CN[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C15H16N2O6/c1-22-13(19)8-16-11-7-12(18)17(14(11)20)10-5-3-9(4-6-10)15(21)23-2/h3-6,11,16H,7-8H2,1-2H3/t11-/m1/s1
InChIKeyISKUCXCCXDIVRI-LLVKDONJSA-N
XLogP-0.13
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
CID 710173
methyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
CID 710148
methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 96838018
methyl 2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
CID 2872639
methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4685424
methyl 4-[3-[(4-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937003
methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109153
methyl 4-[3-[(3,4-dimethoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2936356
[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 6923125
methyl 4-[(3S)-3-[4-(dimethylamino)anilino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27762789
methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
CID 23775014
ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1147346

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 699190) is methyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)CN[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O.
What is the InChIKey of methyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is ISKUCXCCXDIVRI-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-22-13(19)8-16-11-7-12(18)17(14(11)20)10-5-3-9(4-6-10)15(21)23-2/h3-6,11,16H,7-8H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 320.30 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 699190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).