2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate

C63H58Br3ClN8O10 — CID 158137523

IUPAC2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2nc3ccccc3nc2-c2cccc(Br)c2)C[C@H]1C(=O)O.COC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccc(Br)c2)CN1C(=O)OC(C)(C)C.Clc1nc2ccccc2nc1-c1cccc(Br)c1
InChIInChI=1S/C25H26BrN3O5.C24H24BrN3O5.C14H8BrClN2/c1-25(2,3)34-24(31)29-14-17(13-20(29)23(30)32-4)33-22-21(15-8-7-9-16(26)12-15)27-18-10-5-6-11-19(18)28-22;1-24(2,3)33-23(31)28-13-16(12-19(28)22(29)30)32-21-20(14-7-6-8-15(25)11-14)26-17-9-4-5-10-18(17)27-21;15-10-5-3-4-9(8-10)13-14(16)18-12-7-2-1-6-11(12)17-13/h5-12,17,20H,13-14H2,1-4H3;4-11,16,19H,12-13H2,1-3H3,(H,29,30);1-8H/t17-,20+;16-,19+;/m11./s1
InChIKeyFTNKNRPRLVMMHO-WAIULKKNSA-N
MW1362.37 g/mol
LogP14.60
Rot. Bonds9

About 2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate

2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate (PubChem CID 158137523) has the molecular formula C63H58Br3ClN8O10 and a molecular weight of 1362.37 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
PubChem CID158137523
Molecular FormulaC63H58Br3ClN8O10
Molecular Weight1362.37 g/mol
Exact Mass1358.15
IUPAC Name2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Oc2nc3ccccc3nc2-c2cccc(Br)c2)C[C@H]1C(=O)O.COC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccc(Br)c2)CN1C(=O)OC(C)(C)C.Clc1nc2ccccc2nc1-c1cccc(Br)c1
InChIInChI=1S/C25H26BrN3O5.C24H24BrN3O5.C14H8BrClN2/c1-25(2,3)34-24(31)29-14-17(13-20(29)23(30)32-4)33-22-21(15-8-7-9-16(26)12-15)27-18-10-5-6-11-19(18)28-22;1-24(2,3)33-23(31)28-13-16(12-19(28)22(29)30)32-21-20(14-7-6-8-15(25)11-14)26-17-9-4-5-10-18(17)27-21;15-10-5-3-4-9(8-10)13-14(16)18-12-7-2-1-6-11(12)17-13/h5-12,17,20H,13-14H2,1-4H3;4-11,16,19H,12-13H2,1-3H3,(H,29,30);1-8H/t17-,20+;16-,19+;/m11./s1
InChIKeyFTNKNRPRLVMMHO-WAIULKKNSA-N
XLogP14.60
TPSA218.48 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001362.37
LogP ≤ 514.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
CID 90442339
(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 87561426
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenanthridin-6-yloxypyrrolidine-2-carboxylic acid
CID 67296724
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[(3-bromophenyl)methylcarbamoyloxy]pyrrolidine-1,2-dicarboxylate
CID 59287158
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate
CID 59408866
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
CID 142505563
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 58021869
1-O-tert-butyl 2-O-methyl 4-(6-methoxy-2-methylquinazolin-4-yl)oxypyrrolidine-1,2-dicarboxylate
CID 23595568
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435
methyl (4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-h]quinoxalin-8-yl]oxy]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;2-methylpropane
CID 145379276
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate
CID 178165179

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate (CID 158137523) is 2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@H](Oc2nc3ccccc3nc2-c2cccc(Br)c2)C[C@H]1C(=O)O.COC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccc(Br)c2)CN1C(=O)OC(C)(C)C.Clc1nc2ccccc2nc1-c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is FTNKNRPRLVMMHO-WAIULKKNSA-N. The full InChI is InChI=1S/C25H26BrN3O5.C24H24BrN3O5.C14H8BrClN2/c1-25(2,3)34-24(31)29-14-17(13-20(29)23(30)32-4)33-22-21(15-8-7-9-16(26)12-15)27-18-10-5-6-11-19(18)28-22;1-24(2,3)33-23(31)28-13-16(12-19(28)22(29)30)32-21-20(14-7-6-8-15(25)11-14)26-17-9-4-5-10-18(17)27-21;15-10-5-3-4-9(8-10)13-14(16)18-12-7-2-1-6-11(12)17-13/h5-12,17,20H,13-14H2,1-4H3;4-11,16,19H,12-13H2,1-3H3,(H,29,30);1-8H/t17-,20+;16-,19+;/m11./s1.
What are the key properties of 2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate?
2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 1362.37 g/mol, XLogP of 14.60, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-chloroquinoxaline;(2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(3-bromophenyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 158137523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).