methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxymethyl]-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate

C21H29BrN2O6 — CID 58558626

IUPACmethyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxymethyl]-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C[C@H](C(=O)N1C[C@H](COc2cccc(Br)n2)C[C@H]1C(=O)OC)C(C)(C)C
InChIInChI=1S/C21H29BrN2O6/c1-21(2,3)14(10-18(25)28-4)19(26)24-11-13(9-15(24)20(27)29-5)12-30-17-8-6-7-16(22)23-17/h6-8,13-15H,9-12H2,1-5H3/t13-,14-,15+/m1/s1
InChIKeyZBWGIJGMSHJZAI-KFWWJZLASA-N
MW485.38 g/mol
LogP2.84
Rot. Bonds7

About methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxymethyl]-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxymethyl]-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 58558626) has the molecular formula C21H29BrN2O6 and a molecular weight of 485.38 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxymethyl]-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxymethyl]-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID58558626
Molecular FormulaC21H29BrN2O6
Molecular Weight485.38 g/mol
Exact Mass484.12
IUPAC Namemethyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxymethyl]-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C[C@H](C(=O)N1C[C@H](COc2cccc(Br)n2)C[C@H]1C(=O)OC)C(C)(C)C
InChIInChI=1S/C21H29BrN2O6/c1-21(2,3)14(10-18(25)28-4)19(26)24-11-13(9-15(24)20(27)29-5)12-30-17-8-6-7-16(22)23-17/h6-8,13-15H,9-12H2,1-5H3/t13-,14-,15+/m1/s1
InChIKeyZBWGIJGMSHJZAI-KFWWJZLASA-N
XLogP2.84
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxymethyl]-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxymethyl]-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxymethyl]-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate (CID 58558626) is methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxymethyl]-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxymethyl]-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxymethyl]-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate is COC(=O)C[C@H](C(=O)N1C[C@H](COc2cccc(Br)n2)C[C@H]1C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxymethyl]-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is ZBWGIJGMSHJZAI-KFWWJZLASA-N. The full InChI is InChI=1S/C21H29BrN2O6/c1-21(2,3)14(10-18(25)28-4)19(26)24-11-13(9-15(24)20(27)29-5)12-30-17-8-6-7-16(22)23-17/h6-8,13-15H,9-12H2,1-5H3/t13-,14-,15+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxymethyl]-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxymethyl]-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 485.38 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxymethyl]-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58558626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).