1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate

C19H21Cl2N3O5 — CID 90442339

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nc3cc(Cl)ccc3nc2Cl)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H21Cl2N3O5/c1-19(2,3)29-18(26)24-9-11(8-14(24)17(25)27-4)28-16-15(21)22-12-6-5-10(20)7-13(12)23-16/h5-7,11,14H,8-9H2,1-4H3/t11-,14+/m1/s1
InChIKeyAIRWMVVTAMUDOG-RISCZKNCSA-N
MW442.30 g/mol
LogP3.87
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate (PubChem CID 90442339) has the molecular formula C19H21Cl2N3O5 and a molecular weight of 442.30 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
PubChem CID90442339
Molecular FormulaC19H21Cl2N3O5
Molecular Weight442.30 g/mol
Exact Mass441.09
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nc3cc(Cl)ccc3nc2Cl)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H21Cl2N3O5/c1-19(2,3)29-18(26)24-9-11(8-14(24)17(25)27-4)28-16-15(21)22-12-6-5-10(20)7-13(12)23-16/h5-7,11,14H,8-9H2,1-4H3/t11-,14+/m1/s1
InChIKeyAIRWMVVTAMUDOG-RISCZKNCSA-N
XLogP3.87
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 87561426
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
CID 142505563
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
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-6,7-difluoroquinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
CID 90442334
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-chloro-3-pyridinyl)oxy]pyrrolidine-1,2-dicarboxylate
CID 178165179
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 (2S,4R)-4-(8-ethenylphenanthridin-6-yl)oxypyrrolidine-1,2-dicarboxylate
CID 59408866
1-O-tert-butyl 2-O-methyl (2S)-4-(2-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 163557195
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate
CID 123790956
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate (CID 90442339) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](Oc2nc3cc(Cl)ccc3nc2Cl)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is AIRWMVVTAMUDOG-RISCZKNCSA-N. The full InChI is InChI=1S/C19H21Cl2N3O5/c1-19(2,3)29-18(26)24-9-11(8-14(24)17(25)27-4)28-16-15(21)22-12-6-5-10(20)7-13(12)23-16/h5-7,11,14H,8-9H2,1-4H3/t11-,14+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 442.30 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 90442339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).