1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate

C23H28ClN3O6 — CID 123790956

IUPAC1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C(C2CC2)C(Oc2nc3cc(OC)ccc3nc2Cl)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H28ClN3O6/c1-23(2,3)33-22(29)27-11-16(17(12-6-7-12)18(27)21(28)31-5)32-20-19(24)25-14-9-8-13(30-4)10-15(14)26-20/h8-10,12,16-18H,6-7,11H2,1-5H3
InChIKeyJUKDRAZFCMVEMC-UHFFFAOYSA-N
MW477.95 g/mol
LogP3.86
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate (PubChem CID 123790956) has the molecular formula C23H28ClN3O6 and a molecular weight of 477.95 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate
PubChem CID123790956
Molecular FormulaC23H28ClN3O6
Molecular Weight477.95 g/mol
Exact Mass477.17
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C(C2CC2)C(Oc2nc3cc(OC)ccc3nc2Cl)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H28ClN3O6/c1-23(2,3)33-22(29)27-11-16(17(12-6-7-12)18(27)21(28)31-5)32-20-19(24)25-14-9-8-13(30-4)10-15(14)26-20/h8-10,12,16-18H,6-7,11H2,1-5H3
InChIKeyJUKDRAZFCMVEMC-UHFFFAOYSA-N
XLogP3.86
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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 (2S,4R)-4-(3,7-dichloroquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
CID 90442339
tert-butyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate
CID 123247499
1-O-tert-butyl 2-O-methyl (2S,3S,4S)-4-[3-(1,1-difluorobut-3-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 155885479
1-O-tert-butyl 2-O-(2-methylpropyl) (2S,4R)-3-ethyl-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-1,2-dicarboxylate
CID 163425058
1-O-tert-butyl 2-O-methyl (2S,4R)-4-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxypyrrolidine-1,2-dicarboxylate
CID 142505563
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate
CID 144537760
4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 137368272
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
CID 58428450
tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]-3-(2-methylpropyl)pyrrolidine-2-carboxylate
CID 90058352
1-O-tert-butyl 2-O-methyl 4-(6-methoxy-2-methylquinazolin-4-yl)oxypyrrolidine-1,2-dicarboxylate
CID 23595568
tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-2-[[(1S,2S)-1-ethyl-2-pent-4-enylcyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-3-methylpyrrolidine-2-carboxylate
CID 146047184

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate (CID 123790956) is 1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate is COC(=O)C1C(C2CC2)C(Oc2nc3cc(OC)ccc3nc2Cl)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate?
The InChIKey is JUKDRAZFCMVEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O6/c1-23(2,3)33-22(29)27-11-16(17(12-6-7-12)18(27)21(28)31-5)32-20-19(24)25-14-9-8-13(30-4)10-15(14)26-20/h8-10,12,16-18H,6-7,11H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate has a molecular weight of 477.95 g/mol, XLogP of 3.86, 5 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 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-cyclopropylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 123790956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).