3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid

C11H13NO4 — CID 61345549

IUPAC3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid
SMILESO=C1CCN(Cc2ccoc2C(=O)O)CC1
InChIInChI=1S/C11H13NO4/c13-9-1-4-12(5-2-9)7-8-3-6-16-10(8)11(14)15/h3,6H,1-2,4-5,7H2,(H,14,15)
InChIKeyVYHNQWZYGKUEDS-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.14
Rot. Bonds3

About 3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid

3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 61345549) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid
PubChem CID61345549
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid
SMILESO=C1CCN(Cc2ccoc2C(=O)O)CC1
InChIInChI=1S/C11H13NO4/c13-9-1-4-12(5-2-9)7-8-3-6-16-10(8)11(14)15/h3,6H,1-2,4-5,7H2,(H,14,15)
InChIKeyVYHNQWZYGKUEDS-UHFFFAOYSA-N
XLogP1.14
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(morpholin-4-ylmethyl)furan-2-carboxylic acid
CID 43153189
3-(thiomorpholin-4-ylmethyl)furan-2-carboxylic acid
CID 43153219
3-(piperazin-1-ylmethyl)furan-2-carboxylic acid;dihydrochloride
CID 50988437
3-[(4-cyclopropylpiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 61441416
3-[(2,6-dioxopiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 43447565
3-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]furan-2-carboxylic acid
CID 146134927
3-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]furan-2-carboxylic acid
CID 103356684
3-[[4-(2-phenylethyl)piperidin-1-yl]methyl]furan-2-carboxylic acid
CID 167982801
3-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 102959446
3-[[(3aR,9aS)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]methyl]furan-2-carboxylic acid
CID 167963621
3-(piperidin-1-ylmethyl)furan-2-carbohydrazide
CID 63568851
3-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]furan-2-carboxylic acid
CID 146136645

Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid (CID 61345549) is 3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid is O=C1CCN(Cc2ccoc2C(=O)O)CC1.
What is the InChIKey of 3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is VYHNQWZYGKUEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c13-9-1-4-12(5-2-9)7-8-3-6-16-10(8)11(14)15/h3,6H,1-2,4-5,7H2,(H,14,15).
What are the key properties of 3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid?
3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxopiperidin-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 61345549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).