[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium

C15H17N2O6+ — CID 6923125

IUPAC[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
SMILESCOC(=O)C[NH2+][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/p+1/t11-/m0/s1
InChIKeyISKUCXCCXDIVRI-NSHDSACASA-O
MW321.31 g/mol
LogP-1.16
Rot. Bonds5

About [(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium

[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium (PubChem CID 6923125) has the molecular formula C15H17N2O6+ and a molecular weight of 321.31 g/mol. Its IUPAC name is [(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium.

Molecular Properties

Compound Name[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
PubChem CID6923125
Molecular FormulaC15H17N2O6+
Molecular Weight321.31 g/mol
Exact Mass321.11
IUPAC Name[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
SMILESCOC(=O)C[NH2+][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/p+1/t11-/m0/s1
InChIKeyISKUCXCCXDIVRI-NSHDSACASA-O
XLogP-1.16
TPSA106.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 4073531
[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 4090695
benzyl-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4078174
benzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 6925114
[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6959898
methyl 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 699190
[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-ethoxy-2-oxoethyl)azanium
CID 6966599
methyl 4-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)benzoate
CID 23775014
methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 96838018
methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4685424
(2-amino-2-oxoethyl)-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]azanium
CID 7034592
methyl 4-[3-[(4-chlorophenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937003

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium?
The IUPAC name of [(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium (CID 6923125) is [(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium.
What is the SMILES notation for [(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium?
The canonical SMILES for [(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium is COC(=O)C[NH2+][C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O.
What is the InChIKey of [(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium?
The InChIKey is ISKUCXCCXDIVRI-NSHDSACASA-O. 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/p+1/t11-/m0/s1.
What are the key properties of [(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium?
[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium has a molecular weight of 321.31 g/mol, XLogP of -1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium is sourced from PubChem (CID 6923125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).