2-O-(5-amino-2-bromo-6-methoxy-3-pyridinyl) 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate

C16H22BrN3O5 — CID 174334356

IUPAC2-O-(5-amino-2-bromo-6-methoxy-3-pyridinyl) 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate
SMILESCOc1nc(Br)c(OC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C16H22BrN3O5/c1-16(2,3)25-15(22)20-7-5-6-10(20)14(21)24-11-8-9(18)13(23-4)19-12(11)17/h8,10H,5-7,18H2,1-4H3/t10-/m1/s1
InChIKeyLUJDTMOUYGEFDW-SNVBAGLBSA-N
MW416.27 g/mol
LogP2.74
Rot. Bonds3

About 2-O-(5-amino-2-bromo-6-methoxy-3-pyridinyl) 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate

2-O-(5-amino-2-bromo-6-methoxy-3-pyridinyl) 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate (PubChem CID 174334356) has the molecular formula C16H22BrN3O5 and a molecular weight of 416.27 g/mol. Its IUPAC name is 2-O-(5-amino-2-bromo-6-methoxy-3-pyridinyl) 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(5-amino-2-bromo-6-methoxy-3-pyridinyl) 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate
PubChem CID174334356
Molecular FormulaC16H22BrN3O5
Molecular Weight416.27 g/mol
Exact Mass415.07
IUPAC Name2-O-(5-amino-2-bromo-6-methoxy-3-pyridinyl) 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate
SMILESCOc1nc(Br)c(OC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C16H22BrN3O5/c1-16(2,3)25-15(22)20-7-5-6-10(20)14(21)24-11-8-9(18)13(23-4)19-12(11)17/h8,10H,5-7,18H2,1-4H3/t10-/m1/s1
InChIKeyLUJDTMOUYGEFDW-SNVBAGLBSA-N
XLogP2.74
TPSA103.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(5-amino-6-methoxy-3-pyridinyl)pyrrolidine-1-carboxylate
CID 115053100
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
tert-butyl (2S)-2-[(5-amino-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66883332
1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 87040071
1-O-tert-butyl 2-O-(6-chloro-4-methyl-2-oxochromen-7-yl) pyrrolidine-1,2-dicarboxylate
CID 3277960
tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
CID 155769942
CID 155769942
1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate
CID 101073780
2-O-[(5-acetyl-2-methoxyphenyl)methyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 7569403
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099364
tert-butyl 2-(1,3-oxazole-2-carbonyl)pyrrolidine-1-carboxylate
CID 175539338

Frequently Asked Questions

What is the IUPAC name of 2-O-(5-amino-2-bromo-6-methoxy-3-pyridinyl) 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-(5-amino-2-bromo-6-methoxy-3-pyridinyl) 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate (CID 174334356) is 2-O-(5-amino-2-bromo-6-methoxy-3-pyridinyl) 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(5-amino-2-bromo-6-methoxy-3-pyridinyl) 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-(5-amino-2-bromo-6-methoxy-3-pyridinyl) 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate is COc1nc(Br)c(OC(=O)[C@H]2CCCN2C(=O)OC(C)(C)C)cc1N.
What is the InChIKey of 2-O-(5-amino-2-bromo-6-methoxy-3-pyridinyl) 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is LUJDTMOUYGEFDW-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H22BrN3O5/c1-16(2,3)25-15(22)20-7-5-6-10(20)14(21)24-11-8-9(18)13(23-4)19-12(11)17/h8,10H,5-7,18H2,1-4H3/t10-/m1/s1.
What are the key properties of 2-O-(5-amino-2-bromo-6-methoxy-3-pyridinyl) 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate?
2-O-(5-amino-2-bromo-6-methoxy-3-pyridinyl) 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 416.27 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(5-amino-2-bromo-6-methoxy-3-pyridinyl) 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 174334356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).