[2-(3-bromopropyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone

C13H18BrNO2S — CID 81129669

IUPAC[2-(3-bromopropyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone
SMILESCOc1ccsc1C(=O)N1CCCC1CCCBr
InChIInChI=1S/C13H18BrNO2S/c1-17-11-6-9-18-12(11)13(16)15-8-3-5-10(15)4-2-7-14/h6,9-10H,2-5,7-8H2,1H3
InChIKeyKZSCPXOVJIKLQR-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.54
Rot. Bonds5

About [2-(3-bromopropyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone

[2-(3-bromopropyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone (PubChem CID 81129669) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is [2-(3-bromopropyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-(3-bromopropyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone
PubChem CID81129669
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name[2-(3-bromopropyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone
SMILESCOc1ccsc1C(=O)N1CCCC1CCCBr
InChIInChI=1S/C13H18BrNO2S/c1-17-11-6-9-18-12(11)13(16)15-8-3-5-10(15)4-2-7-14/h6,9-10H,2-5,7-8H2,1H3
InChIKeyKZSCPXOVJIKLQR-UHFFFAOYSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.54
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-(aminomethyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone;hydrochloride
CID 119631702
1-(3-methoxythiophene-2-carbonyl)pyrrolidine-2-carbonitrile
CID 81122408
[3-(2-bromoethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 81129209
1-(3-methoxythiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 81117693
[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 129430320
2-[1-(3-methoxythiophene-2-carbonyl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
CID 136516635
[(2R,3S)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 124596288
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;hydrochloride
CID 119597034
(2S)-1-(3-methoxythiophene-2-carbonyl)piperidine-2-carboxylic acid
CID 81126515
[2-(1-hydroxyethyl)piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 91660020
[2-(3-bromopropyl)pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 80675629
[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 80675864

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromopropyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone?
The IUPAC name of [2-(3-bromopropyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone (CID 81129669) is [2-(3-bromopropyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone.
What is the SMILES notation for [2-(3-bromopropyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone?
The canonical SMILES for [2-(3-bromopropyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone is COc1ccsc1C(=O)N1CCCC1CCCBr.
What is the InChIKey of [2-(3-bromopropyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone?
The InChIKey is KZSCPXOVJIKLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-17-11-6-9-18-12(11)13(16)15-8-3-5-10(15)4-2-7-14/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of [2-(3-bromopropyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone?
[2-(3-bromopropyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone has a molecular weight of 332.26 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromopropyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone is sourced from PubChem (CID 81129669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).