4-[(3-ethynylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid

C15H16N2O4 — CID 66267854

IUPAC4-[(3-ethynylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
SMILESC#Cc1cccc(NC(=O)N(C)C2COCC2C(=O)O)c1
InChIInChI=1S/C15H16N2O4/c1-3-10-5-4-6-11(7-10)16-15(20)17(2)13-9-21-8-12(13)14(18)19/h1,4-7,12-13H,8-9H2,2H3,(H,16,20)(H,18,19)
InChIKeyMWHZHYHZKYISLC-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.23
Rot. Bonds3

About 4-[(3-ethynylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid

4-[(3-ethynylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66267854) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[(3-ethynylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-ethynylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66267854
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-[(3-ethynylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
SMILESC#Cc1cccc(NC(=O)N(C)C2COCC2C(=O)O)c1
InChIInChI=1S/C15H16N2O4/c1-3-10-5-4-6-11(7-10)16-15(20)17(2)13-9-21-8-12(13)14(18)19/h1,4-7,12-13H,8-9H2,2H3,(H,16,20)(H,18,19)
InChIKeyMWHZHYHZKYISLC-UHFFFAOYSA-N
XLogP1.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.23
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

4-[(3-ethylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66266098
4-[(4-chloro-2-fluorophenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66265530
N-(3-ethynylphenyl)-1,4-dioxane-2-carboxamide
CID 47176741
4-[methyl(pent-4-yn-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 113478027
(1R,4R)-3-[(3-ethynylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 24987817
2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63064191
(2S,3R)-N-(3-ethynylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97310718
4-[furan-2-carbonyl(methyl)amino]oxolane-3-carboxylic acid
CID 66237142
3-[ethyl-[(3-ethynylphenyl)carbamoyl]amino]butanoic acid
CID 62827496
4-[methyl(3-methylbutan-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 66267863
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethynylphenyl)carbamoyl]formamide
CID 87843542
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethynylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(3-ethynylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid (CID 66267854) is 4-[(3-ethynylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(3-ethynylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(3-ethynylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid is C#Cc1cccc(NC(=O)N(C)C2COCC2C(=O)O)c1.
What is the InChIKey of 4-[(3-ethynylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is MWHZHYHZKYISLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-3-10-5-4-6-11(7-10)16-15(20)17(2)13-9-21-8-12(13)14(18)19/h1,4-7,12-13H,8-9H2,2H3,(H,16,20)(H,18,19).
What are the key properties of 4-[(3-ethynylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid?
4-[(3-ethynylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethynylphenyl)carbamoyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66267854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).