[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone

C14H18BrNO2 — CID 102787808

IUPAC[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC(C)C2CBr)c1
InChIInChI=1S/C14H18BrNO2/c1-10-6-7-16(13(10)9-15)14(17)11-4-3-5-12(8-11)18-2/h3-5,8,10,13H,6-7,9H2,1-2H3
InChIKeyJVSWJFDHDMCRHO-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.94
Rot. Bonds3

About [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 102787808) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID102787808
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCC(C)C2CBr)c1
InChIInChI=1S/C14H18BrNO2/c1-10-6-7-16(13(10)9-15)14(17)11-4-3-5-12(8-11)18-2/h3-5,8,10,13H,6-7,9H2,1-2H3
InChIKeyJVSWJFDHDMCRHO-UHFFFAOYSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
CID 102787642
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119597340
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 102788437
[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 102783612
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone
CID 102787971
1-(3-methoxybenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421987
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 102786618
1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 102787961
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 102787927
(2,3-dicyclopropylazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 122152021
[2-(aminomethyl)pyrrolidin-1-yl]-(3-methoxyphenyl)methanone;hydrochloride
CID 119634499
methyl (2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 22212303

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone (CID 102787808) is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCC(C)C2CBr)c1.
What is the InChIKey of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is JVSWJFDHDMCRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-6-7-16(13(10)9-15)14(17)11-4-3-5-12(8-11)18-2/h3-5,8,10,13H,6-7,9H2,1-2H3.
What are the key properties of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone?
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 312.21 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 102787808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).