[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone

C13H17BrN2O2 — CID 102787927

IUPAC[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
SMILESCOc1cnccc1C(=O)N1CCC(C)C1CBr
InChIInChI=1S/C13H17BrN2O2/c1-9-4-6-16(11(9)7-14)13(17)10-3-5-15-8-12(10)18-2/h3,5,8-9,11H,4,6-7H2,1-2H3
InChIKeyQDCZWMYTKTYOQC-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.34
Rot. Bonds3

About [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone (PubChem CID 102787927) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
PubChem CID102787927
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
SMILESCOc1cnccc1C(=O)N1CCC(C)C1CBr
InChIInChI=1S/C13H17BrN2O2/c1-9-4-6-16(11(9)7-14)13(17)10-3-5-15-8-12(10)18-2/h3,5,8-9,11H,4,6-7H2,1-2H3
InChIKeyQDCZWMYTKTYOQC-UHFFFAOYSA-N
XLogP2.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 102788335
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 102788270
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 102788437
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 102787808
(E)-3-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 102789104
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105064486
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 102787304
(3-methoxy-4-pyridinyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 105064068
2-[1-(3-methoxypyridine-4-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 105063202
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 102787648
[4-(ethylamino)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105062869
[4-(ethylamino)-3-methylpiperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105062880

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone?
The IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone (CID 102787927) is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone.
What is the SMILES notation for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone?
The canonical SMILES for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone is COc1cnccc1C(=O)N1CCC(C)C1CBr.
What is the InChIKey of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone?
The InChIKey is QDCZWMYTKTYOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9-4-6-16(11(9)7-14)13(17)10-3-5-15-8-12(10)18-2/h3,5,8-9,11H,4,6-7H2,1-2H3.
What are the key properties of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone?
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone has a molecular weight of 313.19 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone is sourced from PubChem (CID 102787927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).