dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate

C15H14BrNO6 — CID 7590540

IUPACdimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
SMILESCOC(=O)[C@H](Br)C[C@H](C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14BrNO6/c1-22-14(20)10(16)7-11(15(21)23-2)17-12(18)8-5-3-4-6-9(8)13(17)19/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyKGQDNHFIAOABNF-GHMZBOCLSA-N
MW384.18 g/mol
LogP1.15
Rot. Bonds5

About dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate

dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate (PubChem CID 7590540) has the molecular formula C15H14BrNO6 and a molecular weight of 384.18 g/mol. Its IUPAC name is dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate.

Molecular Properties

Compound Namedimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
PubChem CID7590540
Molecular FormulaC15H14BrNO6
Molecular Weight384.18 g/mol
Exact Mass383.00
IUPAC Namedimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
SMILESCOC(=O)[C@H](Br)C[C@H](C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H14BrNO6/c1-22-14(20)10(16)7-11(15(21)23-2)17-12(18)8-5-3-4-6-9(8)13(17)19/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1
InChIKeyKGQDNHFIAOABNF-GHMZBOCLSA-N
XLogP1.15
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-[(R)-methylsulfinyl]butanoate
CID 11876874
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
methyl 2-amino-3-[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropoxy]propanoate
CID 144998859
methyl 4-dimethoxyphosphoryloxy-2-(1,3-dioxoisoindol-2-yl)butanoate
CID 102466667
methyl (2S)-2-[13-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-phenylpropanoate;bis(propan-2-one)
CID 139090030
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
(3S)-3-(1,3-dioxoisoindol-2-yl)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 165366864

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate?
The IUPAC name of dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate (CID 7590540) is dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate.
What is the SMILES notation for dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate?
The canonical SMILES for dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate is COC(=O)[C@H](Br)C[C@H](C(=O)OC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate?
The InChIKey is KGQDNHFIAOABNF-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H14BrNO6/c1-22-14(20)10(16)7-11(15(21)23-2)17-12(18)8-5-3-4-6-9(8)13(17)19/h3-6,10-11H,7H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate?
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate has a molecular weight of 384.18 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate is sourced from PubChem (CID 7590540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).