4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one

C13H18BrNO2S — CID 103727075

IUPAC4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
SMILESCC1(O)CCN(C(=O)CCCc2ccc(Br)s2)C1
InChIInChI=1S/C13H18BrNO2S/c1-13(17)7-8-15(9-13)12(16)4-2-3-10-5-6-11(14)18-10/h5-6,17H,2-4,7-9H2,1H3
InChIKeyXGMQVHNWMRISET-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.82
Rot. Bonds4

About 4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one

4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one (PubChem CID 103727075) has the molecular formula C13H18BrNO2S and a molecular weight of 332.26 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
PubChem CID103727075
Molecular FormulaC13H18BrNO2S
Molecular Weight332.26 g/mol
Exact Mass331.02
IUPAC Name4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
SMILESCC1(O)CCN(C(=O)CCCc2ccc(Br)s2)C1
InChIInChI=1S/C13H18BrNO2S/c1-13(17)7-8-15(9-13)12(16)4-2-3-10-5-6-11(14)18-10/h5-6,17H,2-4,7-9H2,1H3
InChIKeyXGMQVHNWMRISET-UHFFFAOYSA-N
XLogP2.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
CID 103727223
1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-one
CID 115277162
1-(4-hydroxy-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 80706917
1-[(5-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-3-ol
CID 103728565
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
CID 119486898
(3aS,6aR)-2-[4-(5-bromothiophen-2-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683478
4-(5-bromothiophen-2-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119625072
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-4-methoxybutan-1-one
CID 103726993
1-(5-bromothiophen-2-yl)heptan-4-one
CID 64520932
3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid
CID 124701500
3-amino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103355732
methyl (2R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidine-2-carboxylate
CID 79835990

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one (CID 103727075) is 4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one is CC1(O)CCN(C(=O)CCCc2ccc(Br)s2)C1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one?
The InChIKey is XGMQVHNWMRISET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2S/c1-13(17)7-8-15(9-13)12(16)4-2-3-10-5-6-11(14)18-10/h5-6,17H,2-4,7-9H2,1H3.
What are the key properties of 4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one?
4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one has a molecular weight of 332.26 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 103727075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).