2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate

C23H24BrNO5 — CID 86702642

IUPAC2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCC1=C[C@@H](C(=O)OCC(=O)c2ccc3cc(Br)ccc3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H24BrNO5/c1-14-9-19(25(12-14)22(28)30-23(2,3)4)21(27)29-13-20(26)17-6-5-16-11-18(24)8-7-15(16)10-17/h5-11,19H,12-13H2,1-4H3/t19-/m0/s1
InChIKeyFVVWPMPIDSJXLC-IBGZPJMESA-N
MW474.35 g/mol
LogP4.89
Rot. Bonds4

About 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate

2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate (PubChem CID 86702642) has the molecular formula C23H24BrNO5 and a molecular weight of 474.35 g/mol. Its IUPAC name is 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
PubChem CID86702642
Molecular FormulaC23H24BrNO5
Molecular Weight474.35 g/mol
Exact Mass473.08
IUPAC Name2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
SMILESCC1=C[C@@H](C(=O)OCC(=O)c2ccc3cc(Br)ccc3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H24BrNO5/c1-14-9-19(25(12-14)22(28)30-23(2,3)4)21(27)29-13-20(26)17-6-5-16-11-18(24)8-7-15(16)10-17/h5-11,19H,12-13H2,1-4H3/t19-/m0/s1
InChIKeyFVVWPMPIDSJXLC-IBGZPJMESA-N
XLogP4.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
CID 58499000
2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 70663968
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CID 118477918
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 122491760
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CID 59166386
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CID 59610406
4-O-tert-butyl 3-O-[2-[4-[6-[2-[(3S)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carbonyl]oxyacetyl]naphthalen-2-yl]phenyl]-2-oxoethyl] (3S)-morpholine-3,4-dicarboxylate
CID 58498916
2-O-[2-(3-bromo-6H-benzo[c]chromen-8-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59611085
3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58209555
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine
CID 158186859
1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate
CID 77449072
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 90396714

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate (CID 86702642) is 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate is CC1=C[C@@H](C(=O)OCC(=O)c2ccc3cc(Br)ccc3c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?
The InChIKey is FVVWPMPIDSJXLC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24BrNO5/c1-14-9-19(25(12-14)22(28)30-23(2,3)4)21(27)29-13-20(26)17-6-5-16-11-18(24)8-7-15(16)10-17/h5-11,19H,12-13H2,1-4H3/t19-/m0/s1.
What are the key properties of 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate?
2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate has a molecular weight of 474.35 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate is sourced from PubChem (CID 86702642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).