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

C23H23BrN2O5 — CID 70663968

IUPAC2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C#N)C[C@H]1C(=O)OCC(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C23H23BrN2O5/c1-23(2,3)31-22(29)26-12-14(11-25)8-19(26)21(28)30-13-20(27)17-5-4-16-10-18(24)7-6-15(16)9-17/h4-7,9-10,14,19H,8,12-13H2,1-3H3/t14-,19+/m1/s1
InChIKeyARTQFDFONMYQCU-KUHUBIRLSA-N
MW487.35 g/mol
LogP4.48
Rot. Bonds4

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

2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate (PubChem CID 70663968) has the molecular formula C23H23BrN2O5 and a molecular weight of 487.35 g/mol. Its IUPAC name is 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
PubChem CID70663968
Molecular FormulaC23H23BrN2O5
Molecular Weight487.35 g/mol
Exact Mass486.08
IUPAC Name2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C#N)C[C@H]1C(=O)OCC(=O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C23H23BrN2O5/c1-23(2,3)31-22(29)26-12-14(11-25)8-19(26)21(28)30-13-20(27)17-5-4-16-10-18(24)7-6-15(16)9-17/h4-7,9-10,14,19H,8,12-13H2,1-3H3/t14-,19+/m1/s1
InChIKeyARTQFDFONMYQCU-KUHUBIRLSA-N
XLogP4.48
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-O-[2-[6-(benzotriazol-1-yl)naphthalen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2R,4R)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 123413876
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-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 122491760
2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 86702642
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 118477918
1-O-tert-butyl 2-O-[2-(4-nitrophenyl)-2-oxoethyl] (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 6581811
1-O-tert-butyl 2-O-phenacyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 11279573
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-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59610406
3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58209555
(2S,4S)-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842641
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842640

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate (CID 70663968) is 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@@H](C#N)C[C@H]1C(=O)OCC(=O)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate?
The InChIKey is ARTQFDFONMYQCU-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H23BrN2O5/c1-23(2,3)31-22(29)26-12-14(11-25)8-19(26)21(28)30-13-20(27)17-5-4-16-10-18(24)7-6-15(16)9-17/h4-7,9-10,14,19H,8,12-13H2,1-3H3/t14-,19+/m1/s1.
What are the key properties of 2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate?
2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate has a molecular weight of 487.35 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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,4S)-4-cyanopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 70663968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).