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

C21H19BrN2O5 — CID 95788796

IUPACmethyl 4-[[2-[(3S)-3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)C[C@@](C)(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C21H19BrN2O5/c1-21(14-5-7-15(22)8-6-14)11-18(26)24(20(21)28)12-17(25)23-16-9-3-13(4-10-16)19(27)29-2/h3-10H,11-12H2,1-2H3,(H,23,25)/t21-/m0/s1
InChIKeyRNLNNNSCLMYJBQ-NRFANRHFSA-N
MW459.30 g/mol
LogP2.89
Rot. Bonds5

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

methyl 4-[[2-[(3S)-3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]benzoate (PubChem CID 95788796) has the molecular formula C21H19BrN2O5 and a molecular weight of 459.30 g/mol. Its IUPAC name is methyl 4-[[2-[(3S)-3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3S)-3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]benzoate
PubChem CID95788796
Molecular FormulaC21H19BrN2O5
Molecular Weight459.30 g/mol
Exact Mass458.05
IUPAC Namemethyl 4-[[2-[(3S)-3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)C[C@@](C)(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C21H19BrN2O5/c1-21(14-5-7-15(22)8-6-14)11-18(26)24(20(21)28)12-17(25)23-16-9-3-13(4-10-16)19(27)29-2/h3-10H,11-12H2,1-2H3,(H,23,25)/t21-/m0/s1
InChIKeyRNLNNNSCLMYJBQ-NRFANRHFSA-N
XLogP2.89
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3S)-3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(3S)-3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]benzoate (CID 95788796) is methyl 4-[[2-[(3S)-3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(3S)-3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(3S)-3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2C(=O)C[C@@](C)(c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of methyl 4-[[2-[(3S)-3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]benzoate?
The InChIKey is RNLNNNSCLMYJBQ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19BrN2O5/c1-21(14-5-7-15(22)8-6-14)11-18(26)24(20(21)28)12-17(25)23-16-9-3-13(4-10-16)19(27)29-2/h3-10H,11-12H2,1-2H3,(H,23,25)/t21-/m0/s1.
What are the key properties of methyl 4-[[2-[(3S)-3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[(3S)-3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 459.30 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(3S)-3-(4-bromophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 95788796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).