[(3R,4S)-3-(aminomethyl)-3,4-dimethylpyrrolidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone

C13H19BrN2OS — CID 154798375

IUPAC[(3R,4S)-3-(aminomethyl)-3,4-dimethylpyrrolidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H](C)[C@](C)(CN)C2)sc1Br
InChIInChI=1S/C13H19BrN2OS/c1-8-4-10(18-11(8)14)12(17)16-5-9(2)13(3,6-15)7-16/h4,9H,5-7,15H2,1-3H3/t9-,13-/m1/s1
InChIKeyFEWYIUMCLDWVNM-NOZJJQNGSA-N
MW331.28 g/mol
LogP2.88
Rot. Bonds2

About [(3R,4S)-3-(aminomethyl)-3,4-dimethylpyrrolidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone

[(3R,4S)-3-(aminomethyl)-3,4-dimethylpyrrolidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone (PubChem CID 154798375) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is [(3R,4S)-3-(aminomethyl)-3,4-dimethylpyrrolidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(aminomethyl)-3,4-dimethylpyrrolidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone
PubChem CID154798375
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name[(3R,4S)-3-(aminomethyl)-3,4-dimethylpyrrolidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H](C)[C@](C)(CN)C2)sc1Br
InChIInChI=1S/C13H19BrN2OS/c1-8-4-10(18-11(8)14)12(17)16-5-9(2)13(3,6-15)7-16/h4,9H,5-7,15H2,1-3H3/t9-,13-/m1/s1
InChIKeyFEWYIUMCLDWVNM-NOZJJQNGSA-N
XLogP2.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(aminomethyl)-3,4-dimethylpyrrolidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone?
The IUPAC name of [(3R,4S)-3-(aminomethyl)-3,4-dimethylpyrrolidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone (CID 154798375) is [(3R,4S)-3-(aminomethyl)-3,4-dimethylpyrrolidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-(aminomethyl)-3,4-dimethylpyrrolidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3R,4S)-3-(aminomethyl)-3,4-dimethylpyrrolidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone is Cc1cc(C(=O)N2C[C@@H](C)[C@](C)(CN)C2)sc1Br.
What is the InChIKey of [(3R,4S)-3-(aminomethyl)-3,4-dimethylpyrrolidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone?
The InChIKey is FEWYIUMCLDWVNM-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-8-4-10(18-11(8)14)12(17)16-5-9(2)13(3,6-15)7-16/h4,9H,5-7,15H2,1-3H3/t9-,13-/m1/s1.
What are the key properties of [(3R,4S)-3-(aminomethyl)-3,4-dimethylpyrrolidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone?
[(3R,4S)-3-(aminomethyl)-3,4-dimethylpyrrolidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone has a molecular weight of 331.28 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(aminomethyl)-3,4-dimethylpyrrolidin-1-yl]-(5-bromo-4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 154798375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).