5-(4-methylpentylcarbamoyl)furan-3-carboxylic acid

C12H17NO4 — CID 104607558

IUPAC5-(4-methylpentylcarbamoyl)furan-3-carboxylic acid
SMILESCC(C)CCCNC(=O)c1cc(C(=O)O)co1
InChIInChI=1S/C12H17NO4/c1-8(2)4-3-5-13-11(14)10-6-9(7-17-10)12(15)16/h6-8H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyLUWCLRAQTCKIDK-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.14
Rot. Bonds6

About 5-(4-methylpentylcarbamoyl)furan-3-carboxylic acid

5-(4-methylpentylcarbamoyl)furan-3-carboxylic acid (PubChem CID 104607558) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-(4-methylpentylcarbamoyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylpentylcarbamoyl)furan-3-carboxylic acid
PubChem CID104607558
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name5-(4-methylpentylcarbamoyl)furan-3-carboxylic acid
SMILESCC(C)CCCNC(=O)c1cc(C(=O)O)co1
InChIInChI=1S/C12H17NO4/c1-8(2)4-3-5-13-11(14)10-6-9(7-17-10)12(15)16/h6-8H,3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyLUWCLRAQTCKIDK-UHFFFAOYSA-N
XLogP2.14
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(2-methylpropylsulfanyl)propylcarbamoyl]furan-3-carboxylic acid
CID 120551654
5-(2-acetamidoethylcarbamoyl)furan-3-carboxylic acid
CID 104607173
5-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]furan-3-carboxylic acid
CID 104607855
5-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]furan-3-carboxylic acid
CID 113432244
5-[ethyl(2-methylpropyl)carbamoyl]furan-3-carboxylic acid
CID 104607143
5-(2,2-dimethylpropylcarbamoyl)furan-3-carboxylic acid
CID 104607222
2-methyl-5-[(5-methylfuran-3-carbonyl)amino]pentanoic acid
CID 114819196
5-[2-(furan-2-yl)ethylcarbamoyl]furan-3-carboxylic acid
CID 104607308
5-[[3-(cyclopropylamino)-3-oxopropyl]carbamoyl]furan-3-carboxylic acid
CID 113432372
5-[2-(cyclopropylmethoxy)ethylcarbamoyl]furan-3-carboxylic acid
CID 113434091
5-[[3-(4-methoxyphenyl)-2-methylpropyl]carbamoyl]furan-3-carboxylic acid
CID 120551585
5-acetylfuran-3-carboxylic acid
CID 10654434

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpentylcarbamoyl)furan-3-carboxylic acid?
The IUPAC name of 5-(4-methylpentylcarbamoyl)furan-3-carboxylic acid (CID 104607558) is 5-(4-methylpentylcarbamoyl)furan-3-carboxylic acid.
What is the SMILES notation for 5-(4-methylpentylcarbamoyl)furan-3-carboxylic acid?
The canonical SMILES for 5-(4-methylpentylcarbamoyl)furan-3-carboxylic acid is CC(C)CCCNC(=O)c1cc(C(=O)O)co1.
What is the InChIKey of 5-(4-methylpentylcarbamoyl)furan-3-carboxylic acid?
The InChIKey is LUWCLRAQTCKIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-8(2)4-3-5-13-11(14)10-6-9(7-17-10)12(15)16/h6-8H,3-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 5-(4-methylpentylcarbamoyl)furan-3-carboxylic acid?
5-(4-methylpentylcarbamoyl)furan-3-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpentylcarbamoyl)furan-3-carboxylic acid is sourced from PubChem (CID 104607558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).