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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Related Compounds

5-isocyanofuran-2-carboxylic acid;4,4,5,5-tetramethyl-2-spiro[4.5]dec-8-en-8-yl-1,3,2-dioxaborolane
CID 161471985
5-piperazin-1-ylfuran-2-carboxylic acid
CID 55210586
5-(4,4-dimethylcyclohexyl)oxyfuran-2-carboxylic acid
CID 114340758
carbon dioxide;furan-2,5-dicarboxylic acid
CID 174931528
furan-2,5-dicarboxylic acid;indigane
CID 174700126
5-(2,2-dimethylcyclohexanecarbonyl)furan-2-carboxylic acid
CID 107187699
5-(3-hydroxypiperidin-3-yl)furan-2-carboxylic acid
CID 103840627
5-trimethylgermylfuran-2-carboxylic acid
CID 13199575
5-(2-hydroxy-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)furan-2-carboxylic acid
CID 106946294
5-[1-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethyl]furan-2-carboxylic acid
CID 103253710
5-[(1-methylcyclohexyl)amino]furan-2-carboxylic acid
CID 62206034
5-[4-(1-methylcyclopropyl)phenyl]furan-2-carboxylic acid
CID 152990404

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).