methyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate

C13H13Br2NO5 — CID 102351523

IUPACmethyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1Cc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C13H13Br2NO5/c1-21-13(20)7-2-3-9(18)16(7)5-6-4-8(17)12(19)11(15)10(6)14/h4,7,17,19H,2-3,5H2,1H3/t7-/m0/s1
InChIKeyARCCBVHXHHINEZ-ZETCQYMHSA-N
MW423.06 g/mol
LogP2.29
Rot. Bonds3

About methyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 102351523) has the molecular formula C13H13Br2NO5 and a molecular weight of 423.06 g/mol. Its IUPAC name is methyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID102351523
Molecular FormulaC13H13Br2NO5
Molecular Weight423.06 g/mol
Exact Mass420.92
IUPAC Namemethyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1Cc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C13H13Br2NO5/c1-21-13(20)7-2-3-9(18)16(7)5-6-4-8(17)12(19)11(15)10(6)14/h4,7,17,19H,2-3,5H2,1H3/t7-/m0/s1
InChIKeyARCCBVHXHHINEZ-ZETCQYMHSA-N
XLogP2.29
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.06
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10570588
methyl 1-ethyl-5-oxopyrrolidine-2-carboxylate
CID 67459237
methyl 1-(hydroxymethyl)-5-oxopyrrolidine-2-carboxylate
CID 13458635
methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10850187
methyl 1-(chloromethyl)-5-oxopyrrolidine-2-carboxylate
CID 10583885
methyl (2S)-1-(cyanomethyl)-5-oxopyrrolidine-2-carboxylate;sulfane
CID 158958204
methyl (2S)-5-oxo-1-(trimethylsilyloxymethyl)pyrrolidine-2-carboxylate
CID 10944700
5-oxo-1-[(2,3,6-tribromo-4,5-dihydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 57408716
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 103354706
(2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 10823634
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 62874011

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 102351523) is methyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(=O)N1Cc1cc(O)c(O)c(Br)c1Br.
What is the InChIKey of methyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is ARCCBVHXHHINEZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H13Br2NO5/c1-21-13(20)7-2-3-9(18)16(7)5-6-4-8(17)12(19)11(15)10(6)14/h4,7,17,19H,2-3,5H2,1H3/t7-/m0/s1.
What are the key properties of methyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 423.06 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 102351523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).