4-[methyl(pent-4-yn-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid

C12H18N2O4 — CID 113478027

IUPAC4-[methyl(pent-4-yn-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid
SMILESC#CCC(C)NC(=O)N(C)C1COCC1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-4-5-8(2)13-12(17)14(3)10-7-18-6-9(10)11(15)16/h1,8-10H,5-7H2,2-3H3,(H,13,17)(H,15,16)
InChIKeyCJDYHOZRPNTDFR-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.14
Rot. Bonds4

About 4-[methyl(pent-4-yn-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid

4-[methyl(pent-4-yn-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid (PubChem CID 113478027) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-[methyl(pent-4-yn-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[methyl(pent-4-yn-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid
PubChem CID113478027
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-[methyl(pent-4-yn-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid
SMILESC#CCC(C)NC(=O)N(C)C1COCC1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-4-5-8(2)13-12(17)14(3)10-7-18-6-9(10)11(15)16/h1,8-10H,5-7H2,2-3H3,(H,13,17)(H,15,16)
InChIKeyCJDYHOZRPNTDFR-UHFFFAOYSA-N
XLogP0.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.14
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-[methyl(1-pyrrolidin-1-ylpropan-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 66265729
4-[1-(diethylamino)propan-2-ylcarbamoyl-methylamino]oxolane-3-carboxylic acid
CID 66267510
4-[methyl(3-methylbutan-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 66267863
4-[methyl(3-methylpentan-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 66267696
4-[methyl(1-thiophen-2-ylpropan-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 66265939
4-[2-acetamidopropanoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66238166
4-[methyl-[2-(propan-2-ylamino)acetyl]amino]oxolane-3-carboxylic acid
CID 66237430
4-[2,2-dimethylpropylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66266712
4-[[3-(ethylamino)-2-methylpropanoyl]-methylamino]oxolane-3-carboxylic acid
CID 66236427
4-[2-(carbamoylamino)ethylcarbamoyl-methylamino]oxolane-3-carboxylic acid
CID 83113561
4-[cyclobutylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66266130
4-[cyclopentylcarbamoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66265694

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(pent-4-yn-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[methyl(pent-4-yn-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid (CID 113478027) is 4-[methyl(pent-4-yn-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[methyl(pent-4-yn-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[methyl(pent-4-yn-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid is C#CCC(C)NC(=O)N(C)C1COCC1C(=O)O.
What is the InChIKey of 4-[methyl(pent-4-yn-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid?
The InChIKey is CJDYHOZRPNTDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-5-8(2)13-12(17)14(3)10-7-18-6-9(10)11(15)16/h1,8-10H,5-7H2,2-3H3,(H,13,17)(H,15,16).
What are the key properties of 4-[methyl(pent-4-yn-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid?
4-[methyl(pent-4-yn-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(pent-4-yn-2-ylcarbamoyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 113478027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).