methyl 1-(3-bromopyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylate

C13H15BrN2O3 — CID 107519170

IUPACmethyl 1-(3-bromopyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2ncccc2Br)CC1C
InChIInChI=1S/C13H15BrN2O3/c1-8-6-16(7-9(8)13(18)19-2)12(17)11-10(14)4-3-5-15-11/h3-5,8-9H,6-7H2,1-2H3
InChIKeyWOPQEUHZYWNJDZ-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.73
Rot. Bonds2

About methyl 1-(3-bromopyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylate

methyl 1-(3-bromopyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylate (PubChem CID 107519170) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is methyl 1-(3-bromopyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromopyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylate
PubChem CID107519170
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Namemethyl 1-(3-bromopyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(C(=O)c2ncccc2Br)CC1C
InChIInChI=1S/C13H15BrN2O3/c1-8-6-16(7-9(8)13(18)19-2)12(17)11-10(14)4-3-5-15-11/h3-5,8-9H,6-7H2,1-2H3
InChIKeyWOPQEUHZYWNJDZ-UHFFFAOYSA-N
XLogP1.73
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromopyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3-bromopyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylate (CID 107519170) is methyl 1-(3-bromopyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-bromopyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-bromopyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylate is COC(=O)C1CN(C(=O)c2ncccc2Br)CC1C.
What is the InChIKey of methyl 1-(3-bromopyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylate?
The InChIKey is WOPQEUHZYWNJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8-6-16(7-9(8)13(18)19-2)12(17)11-10(14)4-3-5-15-11/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of methyl 1-(3-bromopyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylate?
methyl 1-(3-bromopyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylate has a molecular weight of 327.18 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromopyridine-2-carbonyl)-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 107519170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).