4,4-dimethylpiperidine;5-isocyanofuran-2-carboxylic acid

C13H18N2O3 — CID 159040756

IUPAC4,4-dimethylpiperidine;5-isocyanofuran-2-carboxylic acid
SMILESCC1(C)CCNCC1.[C-]#[N+]c1ccc(C(=O)O)o1
InChIInChI=1S/C7H15N.C6H3NO3/c1-7(2)3-5-8-6-4-7;1-7-5-3-2-4(10-5)6(8)9/h8H,3-6H2,1-2H3;2-3H,(H,8,9)
InChIKeyJWAHIWWABGBFOG-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.92
Rot. Bonds1

About 4,4-dimethylpiperidine;5-isocyanofuran-2-carboxylic acid

4,4-dimethylpiperidine;5-isocyanofuran-2-carboxylic acid (PubChem CID 159040756) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4,4-dimethylpiperidine;5-isocyanofuran-2-carboxylic acid.

Molecular Properties

Compound Name4,4-dimethylpiperidine;5-isocyanofuran-2-carboxylic acid
PubChem CID159040756
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4,4-dimethylpiperidine;5-isocyanofuran-2-carboxylic acid
SMILESCC1(C)CCNCC1.[C-]#[N+]c1ccc(C(=O)O)o1
InChIInChI=1S/C7H15N.C6H3NO3/c1-7(2)3-5-8-6-4-7;1-7-5-3-2-4(10-5)6(8)9/h8H,3-6H2,1-2H3;2-3H,(H,8,9)
InChIKeyJWAHIWWABGBFOG-UHFFFAOYSA-N
XLogP2.92
TPSA66.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpiperidine;5-isocyanofuran-2-carboxylic acid?
The IUPAC name of 4,4-dimethylpiperidine;5-isocyanofuran-2-carboxylic acid (CID 159040756) is 4,4-dimethylpiperidine;5-isocyanofuran-2-carboxylic acid.
What is the SMILES notation for 4,4-dimethylpiperidine;5-isocyanofuran-2-carboxylic acid?
The canonical SMILES for 4,4-dimethylpiperidine;5-isocyanofuran-2-carboxylic acid is CC1(C)CCNCC1.[C-]#[N+]c1ccc(C(=O)O)o1.
What is the InChIKey of 4,4-dimethylpiperidine;5-isocyanofuran-2-carboxylic acid?
The InChIKey is JWAHIWWABGBFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N.C6H3NO3/c1-7(2)3-5-8-6-4-7;1-7-5-3-2-4(10-5)6(8)9/h8H,3-6H2,1-2H3;2-3H,(H,8,9).
What are the key properties of 4,4-dimethylpiperidine;5-isocyanofuran-2-carboxylic acid?
4,4-dimethylpiperidine;5-isocyanofuran-2-carboxylic acid has a molecular weight of 250.30 g/mol, XLogP of 2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpiperidine;5-isocyanofuran-2-carboxylic acid is sourced from PubChem (CID 159040756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).