1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-methoxy-3-propylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate

C23H31N3O6 — CID 163728796

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-methoxy-3-propylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
SMILESCCCc1nc2cccc(OC)c2nc1O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H31N3O6/c1-7-9-16-20(25-19-15(24-16)10-8-11-18(19)29-5)31-14-12-17(21(27)30-6)26(13-14)22(28)32-23(2,3)4/h8,10-11,14,17H,7,9,12-13H2,1-6H3/t14-,17+/m1/s1
InChIKeyKXVPBQVBXUURLH-PBHICJAKSA-N
MW445.52 g/mol
LogP3.52
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-methoxy-3-propylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-methoxy-3-propylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate (PubChem CID 163728796) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-methoxy-3-propylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-methoxy-3-propylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
PubChem CID163728796
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-methoxy-3-propylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
SMILESCCCc1nc2cccc(OC)c2nc1O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H31N3O6/c1-7-9-16-20(25-19-15(24-16)10-8-11-18(19)29-5)31-14-12-17(21(27)30-6)26(13-14)22(28)32-23(2,3)4/h8,10-11,14,17H,7,9,12-13H2,1-6H3/t14-,17+/m1/s1
InChIKeyKXVPBQVBXUURLH-PBHICJAKSA-N
XLogP3.52
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-4-(2-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 163557195
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CID 178165179
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-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
CID 90442339
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 (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
CID 142505563
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 (2R,4R)-4-propoxypyrrolidine-1,2-dicarboxylate
CID 153013955
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435
(2S)-2-[[(1S,2S)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 134948483
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(6-ethenyl-2-ethoxy-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate
CID 58091453

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-methoxy-3-propylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-methoxy-3-propylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate (CID 163728796) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-methoxy-3-propylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-methoxy-3-propylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-methoxy-3-propylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate is CCCc1nc2cccc(OC)c2nc1O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-methoxy-3-propylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is KXVPBQVBXUURLH-PBHICJAKSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-7-9-16-20(25-19-15(24-16)10-8-11-18(19)29-5)31-14-12-17(21(27)30-6)26(13-14)22(28)32-23(2,3)4/h8,10-11,14,17H,7,9,12-13H2,1-6H3/t14-,17+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-methoxy-3-propylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-methoxy-3-propylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(8-methoxy-3-propylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 163728796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).