methyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate

C13H13BrN2O4 — CID 710148

IUPACmethyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
SMILESCOC(=O)CN[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C13H13BrN2O4/c1-20-12(18)7-15-10-6-11(17)16(13(10)19)9-4-2-8(14)3-5-9/h2-5,10,15H,6-7H2,1H3/t10-/m0/s1
InChIKeyRIKVREYPYKGLOT-JTQLQIEISA-N
MW341.16 g/mol
LogP0.84
Rot. Bonds4

About methyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate

methyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate (PubChem CID 710148) has the molecular formula C13H13BrN2O4 and a molecular weight of 341.16 g/mol. Its IUPAC name is methyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
PubChem CID710148
Molecular FormulaC13H13BrN2O4
Molecular Weight341.16 g/mol
Exact Mass340.01
IUPAC Namemethyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
SMILESCOC(=O)CN[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C13H13BrN2O4/c1-20-12(18)7-15-10-6-11(17)16(13(10)19)9-4-2-8(14)3-5-9/h2-5,10,15H,6-7H2,1H3/t10-/m0/s1
InChIKeyRIKVREYPYKGLOT-JTQLQIEISA-N
XLogP0.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[(3R)-3-[(2-methoxy-2-oxoethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 699190
methyl 2-[[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate
CID 2872639
(3R)-1-(4-bromophenyl)-3-(prop-2-ynylamino)pyrrolidine-2,5-dione
CID 97290155
(3S)-1-(4-bromophenyl)-3-(4-hydroxybutylamino)pyrrolidine-2,5-dione
CID 7298446
(3R)-1-(4-bromophenyl)-3-(dodecylamino)pyrrolidine-2,5-dione
CID 98066333
1-(4-bromophenyl)-3-(tert-butylamino)pyrrolidine-2,5-dione
CID 2856358
(3S)-3-(4-bromoanilino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 51860132
methyl 4-[(3R)-3-(cyclopropylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 96838018
methyl 2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)amino]acetate
CID 43636164
(3S)-1-(4-bromophenyl)-3-(cyclopentylamino)pyrrolidine-2,5-dione
CID 706670
(3R)-3-(cyclopropylmethylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 96838015

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate?
The IUPAC name of methyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate (CID 710148) is methyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate.
What is the SMILES notation for methyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate?
The canonical SMILES for methyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate is COC(=O)CN[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of methyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate?
The InChIKey is RIKVREYPYKGLOT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13BrN2O4/c1-20-12(18)7-15-10-6-11(17)16(13(10)19)9-4-2-8(14)3-5-9/h2-5,10,15H,6-7H2,1H3/t10-/m0/s1.
What are the key properties of methyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate?
methyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate has a molecular weight of 341.16 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]amino]acetate is sourced from PubChem (CID 710148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).