1-(5-iodothiophene-3-carbonyl)-2-methylpyrrolidine-2-carboxylic acid

C11H12INO3S — CID 79685652

IUPAC1-(5-iodothiophene-3-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)c1csc(I)c1
InChIInChI=1S/C11H12INO3S/c1-11(10(15)16)3-2-4-13(11)9(14)7-5-8(12)17-6-7/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyQHMOFZSSIIFKMP-UHFFFAOYSA-N
MW365.19 g/mol
LogP2.43
Rot. Bonds2

About 1-(5-iodothiophene-3-carbonyl)-2-methylpyrrolidine-2-carboxylic acid

1-(5-iodothiophene-3-carbonyl)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 79685652) has the molecular formula C11H12INO3S and a molecular weight of 365.19 g/mol. Its IUPAC name is 1-(5-iodothiophene-3-carbonyl)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-iodothiophene-3-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID79685652
Molecular FormulaC11H12INO3S
Molecular Weight365.19 g/mol
Exact Mass364.96
IUPAC Name1-(5-iodothiophene-3-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)c1csc(I)c1
InChIInChI=1S/C11H12INO3S/c1-11(10(15)16)3-2-4-13(11)9(14)7-5-8(12)17-6-7/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyQHMOFZSSIIFKMP-UHFFFAOYSA-N
XLogP2.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3,3-dimethylpyrrolidin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 79036702
1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 113396644
1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 18925481
1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid
CID 66381589
1-(2-amino-1,3-benzothiazole-6-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 65349172
1-(6-bromopyridine-3-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595142
2-methyl-1-(2,4,6-trifluorobenzoyl)piperidine-2-carboxylic acid
CID 104595393
2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 79749422
[2-methyl-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-3-yl)methanone
CID 134343252
1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 115297368
(2S)-1-(5-hydroxy-2-methylpyridine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 121496676
(3,3-dimethylpiperazin-1-yl)-(5-iodothiophen-3-yl)methanone
CID 79506771

Frequently Asked Questions

What is the IUPAC name of 1-(5-iodothiophene-3-carbonyl)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-iodothiophene-3-carbonyl)-2-methylpyrrolidine-2-carboxylic acid (CID 79685652) is 1-(5-iodothiophene-3-carbonyl)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-iodothiophene-3-carbonyl)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-iodothiophene-3-carbonyl)-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1C(=O)c1csc(I)c1.
What is the InChIKey of 1-(5-iodothiophene-3-carbonyl)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is QHMOFZSSIIFKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO3S/c1-11(10(15)16)3-2-4-13(11)9(14)7-5-8(12)17-6-7/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 1-(5-iodothiophene-3-carbonyl)-2-methylpyrrolidine-2-carboxylic acid?
1-(5-iodothiophene-3-carbonyl)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 365.19 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-iodothiophene-3-carbonyl)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79685652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).