1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid

C12H14INO3S — CID 122118299

IUPAC1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2csc(I)c2)C1
InChIInChI=1S/C12H14INO3S/c1-7-2-8(12(16)17)5-14(4-7)11(15)9-3-10(13)18-6-9/h3,6-8H,2,4-5H2,1H3,(H,16,17)
InChIKeyMFCXTLFWRNIYSJ-UHFFFAOYSA-N
MW379.22 g/mol
LogP2.54
Rot. Bonds2

About 1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid

1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118299) has the molecular formula C12H14INO3S and a molecular weight of 379.22 g/mol. Its IUPAC name is 1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122118299
Molecular FormulaC12H14INO3S
Molecular Weight379.22 g/mol
Exact Mass378.97
IUPAC Name1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2csc(I)c2)C1
InChIInChI=1S/C12H14INO3S/c1-7-2-8(12(16)17)5-14(4-7)11(15)9-3-10(13)18-6-9/h3,6-8H,2,4-5H2,1H3,(H,16,17)
InChIKeyMFCXTLFWRNIYSJ-UHFFFAOYSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.22
LogP ≤ 52.54
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

1-(5-iodothiophene-3-carbonyl)azetidine-3-carboxylic acid
CID 79684884
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496
(3,5-dimethylpiperazin-1-yl)-(5-iodothiophen-3-yl)methanone;hydrochloride
CID 119564307
1-(1-benzothiophene-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118282
1-(3-fluoro-5-methylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118872
(3R,4R)-4-cyclopropyl-1-(5-iodothiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978348
5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119170
1-[4-(carbamoylamino)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119371
methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78949048
5-methyl-1-[4-(methylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 122119085
1-(5-fluoro-2-iodobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118403
1-(1,3-dihydro-2-benzofuran-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118428

Frequently Asked Questions

What is the IUPAC name of 1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid (CID 122118299) is 1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2csc(I)c2)C1.
What is the InChIKey of 1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is MFCXTLFWRNIYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO3S/c1-7-2-8(12(16)17)5-14(4-7)11(15)9-3-10(13)18-6-9/h3,6-8H,2,4-5H2,1H3,(H,16,17).
What are the key properties of 1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid?
1-(5-iodothiophene-3-carbonyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 379.22 g/mol, XLogP of 2.54, 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)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).