2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-propylpyrrolidine-2-carboxylate

C21H28ClN3O4 — CID 129057949

IUPAC2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-propylpyrrolidine-2-carboxylate
SMILESCCC[C@@H]1[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)CN[C@@H]1C(=O)OCC(C)C
InChIInChI=1S/C21H28ClN3O4/c1-5-6-14-17(10-23-18(14)21(26)28-11-12(2)3)29-20-19(22)24-15-8-7-13(27-4)9-16(15)25-20/h7-9,12,14,17-18,23H,5-6,10-11H2,1-4H3/t14-,17+,18+/m1/s1
InChIKeyJHPOPESHHKTNRM-JLSDUUJJSA-N
MW421.93 g/mol
LogP3.63
Rot. Bonds8

About 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-propylpyrrolidine-2-carboxylate

2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-propylpyrrolidine-2-carboxylate (PubChem CID 129057949) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-propylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-propylpyrrolidine-2-carboxylate
PubChem CID129057949
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Name2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-propylpyrrolidine-2-carboxylate
SMILESCCC[C@@H]1[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)CN[C@@H]1C(=O)OCC(C)C
InChIInChI=1S/C21H28ClN3O4/c1-5-6-14-17(10-23-18(14)21(26)28-11-12(2)3)29-20-19(22)24-15-8-7-13(27-4)9-16(15)25-20/h7-9,12,14,17-18,23H,5-6,10-11H2,1-4H3/t14-,17+,18+/m1/s1
InChIKeyJHPOPESHHKTNRM-JLSDUUJJSA-N
XLogP3.63
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate
CID 129057844
2-methylpropyl (2S,3S,4R)-3-benzyl-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
CID 129057883
tert-butyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate
CID 123247499
2-methylpropyl (2S,4R)-4-[3-(1,1-difluoroprop-2-enyl)-7-methoxyquinoxalin-2-yl]oxy-3-methylpyrrolidine-2-carboxylate
CID 163814697
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
CID 58428450
2-methylpropyl 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[3,3-dimethyl-2-[(1-methyl-2-pent-4-enylcyclopropyl)oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
CID 123440393
2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R)-2-pent-4-enyl-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
CID 129153817
2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1S,2R,3R,4R)-3-pent-4-enyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]butanoyl]-3-ethylpyrrolidine-2-carboxylate
CID 129058008
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
tert-butyl (2S,4R)-4-(7-methoxy-3-methylquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate
CID 163582202
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate
CID 144537760
CID 158241912
CID 158241912

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-propylpyrrolidine-2-carboxylate?
The IUPAC name of 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-propylpyrrolidine-2-carboxylate (CID 129057949) is 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-propylpyrrolidine-2-carboxylate.
What is the SMILES notation for 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-propylpyrrolidine-2-carboxylate?
The canonical SMILES for 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-propylpyrrolidine-2-carboxylate is CCC[C@@H]1[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)CN[C@@H]1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-propylpyrrolidine-2-carboxylate?
The InChIKey is JHPOPESHHKTNRM-JLSDUUJJSA-N. The full InChI is InChI=1S/C21H28ClN3O4/c1-5-6-14-17(10-23-18(14)21(26)28-11-12(2)3)29-20-19(22)24-15-8-7-13(27-4)9-16(15)25-20/h7-9,12,14,17-18,23H,5-6,10-11H2,1-4H3/t14-,17+,18+/m1/s1.
What are the key properties of 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-propylpyrrolidine-2-carboxylate?
2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-propylpyrrolidine-2-carboxylate has a molecular weight of 421.93 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-propylpyrrolidine-2-carboxylate is sourced from PubChem (CID 129057949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).