methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate

C12H13BrN2O3 — CID 168504056

IUPACmethyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1N1CC(CBr)CC1=O
InChIInChI=1S/C12H13BrN2O3/c1-18-12(17)9-6-14-3-2-10(9)15-7-8(5-13)4-11(15)16/h2-3,6,8H,4-5,7H2,1H3
InChIKeyQKYMUQCEKGHVKP-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.62
Rot. Bonds3

About methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate

methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate (PubChem CID 168504056) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
PubChem CID168504056
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Namemethyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1N1CC(CBr)CC1=O
InChIInChI=1S/C12H13BrN2O3/c1-18-12(17)9-6-14-3-2-10(9)15-7-8(5-13)4-11(15)16/h2-3,6,8H,4-5,7H2,1H3
InChIKeyQKYMUQCEKGHVKP-UHFFFAOYSA-N
XLogP1.62
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate
CID 168687699
methyl 4-(4-hydroxy-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate
CID 168702204
methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate
CID 168662324
methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate
CID 168504006
4-(bromomethyl)-1-(4-iodo-3-pyridinyl)pyrrolidin-2-one
CID 168505801
methyl 5-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507331
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
CID 168504022
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N-methylbenzamide
CID 168503974
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoate
CID 168507337
methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670048
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid
CID 168504322
methyl 5-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1-methylpyrazole-4-carboxylate
CID 168662940

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate (CID 168504056) is methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate is COC(=O)c1cnccc1N1CC(CBr)CC1=O.
What is the InChIKey of methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate?
The InChIKey is QKYMUQCEKGHVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-18-12(17)9-6-14-3-2-10(9)15-7-8(5-13)4-11(15)16/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate?
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate has a molecular weight of 313.15 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 168504056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).