5-(3-methylpent-1-yn-3-ylamino)furan-2-carboxylic acid

C11H13NO3 — CID 131111101

IUPAC5-(3-methylpent-1-yn-3-ylamino)furan-2-carboxylic acid
SMILESC#CC(C)(CC)Nc1ccc(C(=O)O)o1
InChIInChI=1S/C11H13NO3/c1-4-11(3,5-2)12-9-7-6-8(15-9)10(13)14/h1,6-7,12H,5H2,2-3H3,(H,13,14)
InChIKeyDGGRQNWAHGWDSY-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.19
Rot. Bonds4

About 5-(3-methylpent-1-yn-3-ylamino)furan-2-carboxylic acid

5-(3-methylpent-1-yn-3-ylamino)furan-2-carboxylic acid (PubChem CID 131111101) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 5-(3-methylpent-1-yn-3-ylamino)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylpent-1-yn-3-ylamino)furan-2-carboxylic acid
PubChem CID131111101
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name5-(3-methylpent-1-yn-3-ylamino)furan-2-carboxylic acid
SMILESC#CC(C)(CC)Nc1ccc(C(=O)O)o1
InChIInChI=1S/C11H13NO3/c1-4-11(3,5-2)12-9-7-6-8(15-9)10(13)14/h1,6-7,12H,5H2,2-3H3,(H,13,14)
InChIKeyDGGRQNWAHGWDSY-UHFFFAOYSA-N
XLogP2.19
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methyl-1-phenylpropan-2-yl)amino]furan-2-carboxylic acid
CID 113360552
N-(3-methylpent-1-yn-3-yl)-2-phenylacetamide
CID 3649343
5-[[2-(dimethylamino)-2-methylpropyl]amino]furan-2-carboxylic acid
CID 62204256
5-[1-(3-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid
CID 106330201
5-(1-hydroxypent-4-yn-2-ylamino)furan-2-carboxylic acid
CID 165485960
5-(3,3,3-trifluoropropylamino)furan-2-carboxylic acid
CID 63228123
5-[(4-methyl-1,3-thiazol-5-yl)methylamino]furan-2-carboxylic acid
CID 63283798
N-(3-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide
CID 4303276
5-[(2,2,3,3-tetramethylcyclopropyl)amino]furan-2-carboxylic acid
CID 79351175
5-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfinylfuran-2-carboxylic acid
CID 63944972
5-[4-(methoxymethyl)anilino]furan-2-carboxylic acid
CID 114253168
5-(4-methylpentan-2-ylamino)furan-2-carboxylic acid
CID 62204950

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpent-1-yn-3-ylamino)furan-2-carboxylic acid?
The IUPAC name of 5-(3-methylpent-1-yn-3-ylamino)furan-2-carboxylic acid (CID 131111101) is 5-(3-methylpent-1-yn-3-ylamino)furan-2-carboxylic acid.
What is the SMILES notation for 5-(3-methylpent-1-yn-3-ylamino)furan-2-carboxylic acid?
The canonical SMILES for 5-(3-methylpent-1-yn-3-ylamino)furan-2-carboxylic acid is C#CC(C)(CC)Nc1ccc(C(=O)O)o1.
What is the InChIKey of 5-(3-methylpent-1-yn-3-ylamino)furan-2-carboxylic acid?
The InChIKey is DGGRQNWAHGWDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-4-11(3,5-2)12-9-7-6-8(15-9)10(13)14/h1,6-7,12H,5H2,2-3H3,(H,13,14).
What are the key properties of 5-(3-methylpent-1-yn-3-ylamino)furan-2-carboxylic acid?
5-(3-methylpent-1-yn-3-ylamino)furan-2-carboxylic acid has a molecular weight of 207.23 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylpent-1-yn-3-ylamino)furan-2-carboxylic acid is sourced from PubChem (CID 131111101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).