1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol

C9H12BrNO2S — CID 106672227

IUPAC1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol
SMILESOC1CN(Cc2ccc(Br)s2)CC1O
InChIInChI=1S/C9H12BrNO2S/c10-9-2-1-6(14-9)3-11-4-7(12)8(13)5-11/h1-2,7-8,12-13H,3-5H2
InChIKeyZFQXEXXHMGKGOY-UHFFFAOYSA-N
MW278.17 g/mol
LogP1.05
Rot. Bonds2

About 1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol

1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol (PubChem CID 106672227) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol
PubChem CID106672227
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol
SMILESOC1CN(Cc2ccc(Br)s2)CC1O
InChIInChI=1S/C9H12BrNO2S/c10-9-2-1-6(14-9)3-11-4-7(12)8(13)5-11/h1-2,7-8,12-13H,3-5H2
InChIKeyZFQXEXXHMGKGOY-UHFFFAOYSA-N
XLogP1.05
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115648359
1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid
CID 112568140
1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine
CID 677217
1-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine
CID 115688536
1-[(5-bromothiophen-2-yl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 55219165
1-[(5-bromothiophen-2-yl)methyl]-5-methylpyrrolidin-3-ol
CID 130993389
1-[(5-bromothiophen-2-yl)methyl]-4-(cyclopropylmethyl)piperazine
CID 54944633
1-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]ethanol
CID 103656926
(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid
CID 68892622
(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 86634994
4-[(5-bromothiophen-2-yl)methyl]-6-methyl-1,4-thiazepane
CID 130820270
2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid
CID 79608935

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol (CID 106672227) is 1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol is OC1CN(Cc2ccc(Br)s2)CC1O.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol?
The InChIKey is ZFQXEXXHMGKGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c10-9-2-1-6(14-9)3-11-4-7(12)8(13)5-11/h1-2,7-8,12-13H,3-5H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol?
1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol has a molecular weight of 278.17 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106672227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).