methyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate

C11H13BrN2O3 — CID 23595486

IUPACmethyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccnc(Br)c2)CN1
InChIInChI=1S/C11H13BrN2O3/c1-16-11(15)9-4-8(6-14-9)17-7-2-3-13-10(12)5-7/h2-3,5,8-9,14H,4,6H2,1H3
InChIKeyMURRINNQDIBXEH-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.13
Rot. Bonds3

About methyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate

methyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate (PubChem CID 23595486) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is methyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate
PubChem CID23595486
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Namemethyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccnc(Br)c2)CN1
InChIInChI=1S/C11H13BrN2O3/c1-16-11(15)9-4-8(6-14-9)17-7-2-3-13-10(12)5-7/h2-3,5,8-9,14H,4,6H2,1H3
InChIKeyMURRINNQDIBXEH-UHFFFAOYSA-N
XLogP1.13
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4R)-4-(4-bromophenoxy)pyrrolidine-2-carboxylate
CID 98006403
methyl (2S,4S)-4-[(4-methyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylate
CID 24902855
methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 58001671
methyl 4-pyrimidin-2-yloxypyrrolidine-2-carboxylate
CID 74349816
methyl 4-(4-methylphenoxy)pyrrolidine-2-carboxylate
CID 53410485
methyl (2S,4S)-4-(3-chlorophenoxy)pyrrolidine-2-carboxylate
CID 26192738
methyl (2S,4S)-4-pyridin-3-yloxypyrrolidine-2-carboxylate;dihydrochloride
CID 46735771
methyl 4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate
CID 53410558
methyl (2R,4R)-4-(3-tert-butylphenoxy)pyrrolidine-2-carboxylate
CID 98006385
methyl (2S,4R)-4-pyridin-2-yloxypyrrolidine-2-carboxylate
CID 24902885
methyl (2S,4S)-4-(3-propan-2-ylphenoxy)pyrrolidine-2-carboxylate
CID 26192753
methyl (2S,4R)-4-[(3-bromo-1,8-naphthyridin-2-yl)oxy]pyrrolidine-2-carboxylate
CID 59287008

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate (CID 23595486) is methyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccnc(Br)c2)CN1.
What is the InChIKey of methyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate?
The InChIKey is MURRINNQDIBXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-16-11(15)9-4-8(6-14-9)17-7-2-3-13-10(12)5-7/h2-3,5,8-9,14H,4,6H2,1H3.
What are the key properties of methyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate?
methyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate has a molecular weight of 301.14 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 23595486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).