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

C20H26ClN3O4 — CID 129057844

IUPAC2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate
SMILESCC[C@@H]1[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)CN[C@@H]1C(=O)OCC(C)C
InChIInChI=1S/C20H26ClN3O4/c1-5-13-16(9-22-17(13)20(25)27-10-11(2)3)28-19-18(21)23-14-7-6-12(26-4)8-15(14)24-19/h6-8,11,13,16-17,22H,5,9-10H2,1-4H3/t13-,16+,17+/m1/s1
InChIKeyMQDLGCPUNDPSIF-COXVUDFISA-N
MW407.90 g/mol
LogP3.24
Rot. Bonds7

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

2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate (PubChem CID 129057844) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate
PubChem CID129057844
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Name2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate
SMILESCC[C@@H]1[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)CN[C@@H]1C(=O)OCC(C)C
InChIInChI=1S/C20H26ClN3O4/c1-5-13-16(9-22-17(13)20(25)27-10-11(2)3)28-19-18(21)23-14-7-6-12(26-4)8-15(14)24-19/h6-8,11,13,16-17,22H,5,9-10H2,1-4H3/t13-,16+,17+/m1/s1
InChIKeyMQDLGCPUNDPSIF-COXVUDFISA-N
XLogP3.24
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-propylpyrrolidine-2-carboxylate
CID 129057949
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
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
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
CID 58428450
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
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
tert-butyl (2S,4R)-4-(7-methoxy-3-methylquinoxalin-2-yl)oxy-3-methylpyrrolidine-2-carboxylate
CID 163582202
tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopentyl]oxyethyl]butanoyl]-3-ethylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate;tert-butyl (2S,3S,4R)-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-enylcyclopentyl]oxyethyl]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate;methane;hydrochloride
CID 161128448
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate
CID 144537760

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate?
The IUPAC name of 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate (CID 129057844) is 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate.
What is the SMILES notation for 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate?
The canonical SMILES for 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate is CC[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-ethylpyrrolidine-2-carboxylate?
The InChIKey is MQDLGCPUNDPSIF-COXVUDFISA-N. The full InChI is InChI=1S/C20H26ClN3O4/c1-5-13-16(9-22-17(13)20(25)27-10-11(2)3)28-19-18(21)23-14-7-6-12(26-4)8-15(14)24-19/h6-8,11,13,16-17,22H,5,9-10H2,1-4H3/t13-,16+,17+/m1/s1.
What are the key properties of 2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate?
2-methylpropyl (2S,3S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-3-ethylpyrrolidine-2-carboxylate has a molecular weight of 407.90 g/mol, XLogP of 3.24, 7 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-ethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 129057844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).