2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]butanoic acid

C11H14N2O3 — CID 91160673

IUPAC2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]butanoic acid
SMILESCCC(Nc1oc(C)c(C)c1C#N)C(=O)O
InChIInChI=1S/C11H14N2O3/c1-4-9(11(14)15)13-10-8(5-12)6(2)7(3)16-10/h9,13H,4H2,1-3H3,(H,14,15)
InChIKeyPSQHOOITXYZSHH-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.04
Rot. Bonds4

About 2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]butanoic acid

2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]butanoic acid (PubChem CID 91160673) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]butanoic acid
PubChem CID91160673
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]butanoic acid
SMILESCCC(Nc1oc(C)c(C)c1C#N)C(=O)O
InChIInChI=1S/C11H14N2O3/c1-4-9(11(14)15)13-10-8(5-12)6(2)7(3)16-10/h9,13H,4H2,1-3H3,(H,14,15)
InChIKeyPSQHOOITXYZSHH-UHFFFAOYSA-N
XLogP2.04
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propanamide
CID 53529488
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
CID 53531175
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[4-(1-hydroxy-2-methylpropan-2-yl)piperazin-1-yl]propanamide
CID 72131655
((3-Cyano-4,5-dimethyl-2-furyl)amino)(oxo)acetic acid
CID 324402
Ethyl [(3-cyano-4,5-dimethylfuran-2-yl)amino](oxo)acetate
CID 319447
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]acetamide
CID 107485431
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]acetamide
CID 109885144
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetamide
CID 109967822
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanamide
CID 109968139
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]acetamide
CID 112370124
5-[(3-Cyano-4,5-dimethyl-2-furyl)amino]-5-oxopentanoic acid
CID 4154332
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylpiperazin-1-yl)acetamide
CID 71877530

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]butanoic acid?
The IUPAC name of 2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]butanoic acid (CID 91160673) is 2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]butanoic acid.
What is the SMILES notation for 2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]butanoic acid?
The canonical SMILES for 2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]butanoic acid is CCC(Nc1oc(C)c(C)c1C#N)C(=O)O.
What is the InChIKey of 2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]butanoic acid?
The InChIKey is PSQHOOITXYZSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-4-9(11(14)15)13-10-8(5-12)6(2)7(3)16-10/h9,13H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]butanoic acid?
2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]butanoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]butanoic acid is sourced from PubChem (CID 91160673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).