methyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate

C12H13BrN2O3 — CID 168693835

IUPACmethyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cnc(Br)cc2C)C1
InChIInChI=1S/C12H13BrN2O3/c1-7-3-10(13)14-5-9(7)15-6-8(4-11(15)16)12(17)18-2/h3,5,8H,4,6H2,1-2H3
InChIKeyLRONBRYOBGKXTR-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.68
Rot. Bonds2

About methyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168693835) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is methyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168693835
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Namemethyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cnc(Br)cc2C)C1
InChIInChI=1S/C12H13BrN2O3/c1-7-3-10(13)14-5-9(7)15-6-8(4-11(15)16)12(17)18-2/h3,5,8H,4,6H2,1-2H3
InChIKeyLRONBRYOBGKXTR-UHFFFAOYSA-N
XLogP1.68
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(6-fluoro-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693863
2-bromo-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 168693609
methyl 1-(3-methyl-4-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693768
1-(6-methoxy-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 168696979
1-(6-bromo-4-methyl-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507917
methyl (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075686
methyl 1-(5-methoxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693752
methyl 1-(6-bromo-2-methoxy-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693487
methyl (3R)-1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94068737
methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694777
methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693461
methyl 1-(3-bromo-5-chloro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694987

Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate (CID 168693835) is methyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cnc(Br)cc2C)C1.
What is the InChIKey of methyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LRONBRYOBGKXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-7-3-10(13)14-5-9(7)15-6-8(4-11(15)16)12(17)18-2/h3,5,8H,4,6H2,1-2H3.
What are the key properties of methyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 313.15 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-bromo-4-methyl-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168693835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).