[(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride

C9H12BrClN2OS — CID 119934163

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride
SMILESCl.N[C@H]1CCN(C(=O)c2cc(Br)cs2)C1
InChIInChI=1S/C9H11BrN2OS.ClH/c10-6-3-8(14-5-6)9(13)12-2-1-7(11)4-12;/h3,5,7H,1-2,4,11H2;1H/t7-;/m0./s1
InChIKeyAWIZJHPSAOITLJ-FJXQXJEOSA-N
MW311.63 g/mol
LogP2.11
Rot. Bonds1

About [(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride

[(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride (PubChem CID 119934163) has the molecular formula C9H12BrClN2OS and a molecular weight of 311.63 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride
PubChem CID119934163
Molecular FormulaC9H12BrClN2OS
Molecular Weight311.63 g/mol
Exact Mass309.95
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride
SMILESCl.N[C@H]1CCN(C(=O)c2cc(Br)cs2)C1
InChIInChI=1S/C9H11BrN2OS.ClH/c10-6-3-8(14-5-6)9(13)12-2-1-7(11)4-12;/h3,5,7H,1-2,4,11H2;1H/t7-;/m0./s1
InChIKeyAWIZJHPSAOITLJ-FJXQXJEOSA-N
XLogP2.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.63
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-aminopiperidin-1-yl)-(4-bromothiophen-2-yl)methanone
CID 83558896
(3-aminopyrrolidin-1-yl)-(4-sulfanylthiophen-2-yl)methanone
CID 107027846
(4-bromothiophen-2-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538654
1-(4-bromothiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 56820615
(3-aminopyrrolidin-1-yl)-(5-bromothiophen-3-yl)methanone;hydrochloride
CID 119483030
(4-bromothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994398
azepan-1-yl-(4-bromothiophen-2-yl)methanone
CID 2225278
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-bromothiophen-2-yl)propan-1-one
CID 119413521
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-bromothiophen-2-yl)methanone
CID 95589911
[(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333170
(4-bromothiophen-2-yl)-[3-[(5-fluoro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]methanone
CID 154831269
[(3R)-3-aminopyrrolidin-1-yl]-[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119412335

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride (CID 119934163) is [(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride is Cl.N[C@H]1CCN(C(=O)c2cc(Br)cs2)C1.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride?
The InChIKey is AWIZJHPSAOITLJ-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H11BrN2OS.ClH/c10-6-3-8(14-5-6)9(13)12-2-1-7(11)4-12;/h3,5,7H,1-2,4,11H2;1H/t7-;/m0./s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride?
[(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride has a molecular weight of 311.63 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-(4-bromothiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119934163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).