3'-iodo-2-methyl-5-oxospiro[furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylic acid

C13H13IN2O4 — CID 118174344

IUPAC3'-iodo-2-methyl-5-oxospiro[furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylic acid
SMILESCc1ccc2c(n1)C1(CCN(C(=O)O)CC1I)OC2=O
InChIInChI=1S/C13H13IN2O4/c1-7-2-3-8-10(15-7)13(20-11(8)17)4-5-16(12(18)19)6-9(13)14/h2-3,9H,4-6H2,1H3,(H,18,19)
InChIKeyMUFOFXYFULNFCB-UHFFFAOYSA-N
MW388.16 g/mol
LogP1.94
Rot. Bonds

About 3'-iodo-2-methyl-5-oxospiro[furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylic acid

3'-iodo-2-methyl-5-oxospiro[furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylic acid (PubChem CID 118174344) has the molecular formula C13H13IN2O4 and a molecular weight of 388.16 g/mol. Its IUPAC name is 3'-iodo-2-methyl-5-oxospiro[furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name3'-iodo-2-methyl-5-oxospiro[furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylic acid
PubChem CID118174344
Molecular FormulaC13H13IN2O4
Molecular Weight388.16 g/mol
Exact Mass387.99
IUPAC Name3'-iodo-2-methyl-5-oxospiro[furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylic acid
SMILESCc1ccc2c(n1)C1(CCN(C(=O)O)CC1I)OC2=O
InChIInChI=1S/C13H13IN2O4/c1-7-2-3-8-10(15-7)13(20-11(8)17)4-5-16(12(18)19)6-9(13)14/h2-3,9H,4-6H2,1H3,(H,18,19)
InChIKeyMUFOFXYFULNFCB-UHFFFAOYSA-N
XLogP1.94
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.16
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3'-iodo-2-methyl-5-oxospiro[furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of 3'-iodo-2-methyl-5-oxospiro[furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylic acid (CID 118174344) is 3'-iodo-2-methyl-5-oxospiro[furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for 3'-iodo-2-methyl-5-oxospiro[furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for 3'-iodo-2-methyl-5-oxospiro[furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylic acid is Cc1ccc2c(n1)C1(CCN(C(=O)O)CC1I)OC2=O.
What is the InChIKey of 3'-iodo-2-methyl-5-oxospiro[furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylic acid?
The InChIKey is MUFOFXYFULNFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O4/c1-7-2-3-8-10(15-7)13(20-11(8)17)4-5-16(12(18)19)6-9(13)14/h2-3,9H,4-6H2,1H3,(H,18,19).
What are the key properties of 3'-iodo-2-methyl-5-oxospiro[furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylic acid?
3'-iodo-2-methyl-5-oxospiro[furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylic acid has a molecular weight of 388.16 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-iodo-2-methyl-5-oxospiro[furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 118174344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).