2-methylpropyl (2S,3S,4R)-3-benzyl-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate

C25H28ClN3O4 — CID 129057883

IUPAC2-methylpropyl (2S,3S,4R)-3-benzyl-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
SMILESCOc1ccc2nc(Cl)c(O[C@H]3CN[C@H](C(=O)OCC(C)C)[C@@H]3Cc3ccccc3)nc2c1
InChIInChI=1S/C25H28ClN3O4/c1-15(2)14-32-25(30)22-18(11-16-7-5-4-6-8-16)21(13-27-22)33-24-23(26)28-19-10-9-17(31-3)12-20(19)29-24/h4-10,12,15,18,21-22,27H,11,13-14H2,1-3H3/t18-,21+,22+/m1/s1
InChIKeyVEFAIGTXMFXKEX-COPCDDAFSA-N
MW469.97 g/mol
LogP4.07
Rot. Bonds8

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

2-methylpropyl (2S,3S,4R)-3-benzyl-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate (PubChem CID 129057883) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is 2-methylpropyl (2S,3S,4R)-3-benzyl-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2S,3S,4R)-3-benzyl-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
PubChem CID129057883
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Name2-methylpropyl (2S,3S,4R)-3-benzyl-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
SMILESCOc1ccc2nc(Cl)c(O[C@H]3CN[C@H](C(=O)OCC(C)C)[C@@H]3Cc3ccccc3)nc2c1
InChIInChI=1S/C25H28ClN3O4/c1-15(2)14-32-25(30)22-18(11-16-7-5-4-6-8-16)21(13-27-22)33-24-23(26)28-19-10-9-17(31-3)12-20(19)29-24/h4-10,12,15,18,21-22,27H,11,13-14H2,1-3H3/t18-,21+,22+/m1/s1
InChIKeyVEFAIGTXMFXKEX-COPCDDAFSA-N
XLogP4.07
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methylpropyl (2S,3S,4R)-3-benzyl-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-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

CID 46930991
CID 46930991
CID 89930510
CID 89930510
CID 89929636
CID 89929636
CID 89930427
CID 89930427
CID 89930442
CID 89930442
CID 89930545
CID 89930545
CID 89930570
CID 89930570
CID 89930581
CID 89930581
CID 90058350
CID 90058350
CID 90058352
CID 90058352
CID 146047175
CID 146047175
CID 146047176
CID 146047176

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S,3S,4R)-3-benzyl-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate?
The IUPAC name of 2-methylpropyl (2S,3S,4R)-3-benzyl-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate (CID 129057883) is 2-methylpropyl (2S,3S,4R)-3-benzyl-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate.
What is the SMILES notation for 2-methylpropyl (2S,3S,4R)-3-benzyl-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate?
The canonical SMILES for 2-methylpropyl (2S,3S,4R)-3-benzyl-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate is COc1ccc2nc(Cl)c(O[C@H]3CN[C@H](C(=O)OCC(C)C)[C@@H]3Cc3ccccc3)nc2c1.
What is the InChIKey of 2-methylpropyl (2S,3S,4R)-3-benzyl-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate?
The InChIKey is VEFAIGTXMFXKEX-COPCDDAFSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-15(2)14-32-25(30)22-18(11-16-7-5-4-6-8-16)21(13-27-22)33-24-23(26)28-19-10-9-17(31-3)12-20(19)29-24/h4-10,12,15,18,21-22,27H,11,13-14H2,1-3H3/t18-,21+,22+/m1/s1.
What are the key properties of 2-methylpropyl (2S,3S,4R)-3-benzyl-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate?
2-methylpropyl (2S,3S,4R)-3-benzyl-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate has a molecular weight of 469.97 g/mol, XLogP of 4.07, 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)-3-benzyl-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 129057883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).