1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

C12H13BrClN3O3S — CID 119908770

IUPAC1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN1Cc1nc(-c2ccc(Br)s2)no1
InChIInChI=1S/C12H12BrN3O3S.ClH/c13-9-4-3-8(20-9)11-14-10(19-15-11)6-16-5-1-2-7(16)12(17)18;/h3-4,7H,1-2,5-6H2,(H,17,18);1H
InChIKeyVSLBJHLUPNUORR-UHFFFAOYSA-N
MW394.68 g/mol
LogP3.03
Rot. Bonds4

About 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride

1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119908770) has the molecular formula C12H13BrClN3O3S and a molecular weight of 394.68 g/mol. Its IUPAC name is 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119908770
Molecular FormulaC12H13BrClN3O3S
Molecular Weight394.68 g/mol
Exact Mass392.95
IUPAC Name1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCN1Cc1nc(-c2ccc(Br)s2)no1
InChIInChI=1S/C12H12BrN3O3S.ClH/c13-9-4-3-8(20-9)11-14-10(19-15-11)6-16-5-1-2-7(16)12(17)18;/h3-4,7H,1-2,5-6H2,(H,17,18);1H
InChIKeyVSLBJHLUPNUORR-UHFFFAOYSA-N
XLogP3.03
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.68
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(2R)-1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 99816776
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907033
[(2R)-1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
CID 111333291
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-ol
CID 56790665
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 43442013
1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909036
(2R)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119913908
4-[4-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide
CID 86969602
1-[[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909094
(2S)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 124688617
1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909685
2-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-one
CID 106482954

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119908770) is 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCN1Cc1nc(-c2ccc(Br)s2)no1.
What is the InChIKey of 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is VSLBJHLUPNUORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3S.ClH/c13-9-4-3-8(20-9)11-14-10(19-15-11)6-16-5-1-2-7(16)12(17)18;/h3-4,7H,1-2,5-6H2,(H,17,18);1H.
What are the key properties of 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 394.68 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119908770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).