4-(pent-4-yn-2-ylcarbamoylamino)oxane-4-carboxylic acid

C12H18N2O4 — CID 113478039

IUPAC4-(pent-4-yn-2-ylcarbamoylamino)oxane-4-carboxylic acid
SMILESC#CCC(C)NC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H18N2O4/c1-3-4-9(2)13-11(17)14-12(10(15)16)5-7-18-8-6-12/h1,9H,4-8H2,2H3,(H,15,16)(H2,13,14,17)
InChIKeyPQFVXHUEOHGELW-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.33
Rot. Bonds4

About 4-(pent-4-yn-2-ylcarbamoylamino)oxane-4-carboxylic acid

4-(pent-4-yn-2-ylcarbamoylamino)oxane-4-carboxylic acid (PubChem CID 113478039) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(pent-4-yn-2-ylcarbamoylamino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(pent-4-yn-2-ylcarbamoylamino)oxane-4-carboxylic acid
PubChem CID113478039
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-(pent-4-yn-2-ylcarbamoylamino)oxane-4-carboxylic acid
SMILESC#CCC(C)NC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H18N2O4/c1-3-4-9(2)13-11(17)14-12(10(15)16)5-7-18-8-6-12/h1,9H,4-8H2,2H3,(H,15,16)(H2,13,14,17)
InChIKeyPQFVXHUEOHGELW-UHFFFAOYSA-N
XLogP0.33
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(6-methylheptan-2-ylcarbamoylamino)oxane-4-carboxylic acid
CID 115292985
4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid
CID 114202687
4-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid
CID 106232406
4-(1-methoxypropan-2-ylcarbamoylamino)oxane-4-carboxylic acid
CID 113280404
1-(1-methylcyclopropyl)-3-pent-4-yn-2-ylurea
CID 131207081
4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]oxane-4-carboxylic acid
CID 113280445
4-(4-aminopentanoylamino)oxane-4-carboxylic acid
CID 115292369
4-[2-(dimethylamino)propylcarbamoylamino]oxane-4-carboxylic acid
CID 115293093
4-(2-pyrrolidin-1-ylpropylcarbamoylamino)oxane-4-carboxylic acid
CID 115293317
4-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid
CID 115292996
4-(2-propan-2-yloxyethylcarbamoylamino)oxane-4-carboxylic acid
CID 104763802
1-(but-3-yn-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 114418397

Frequently Asked Questions

What is the IUPAC name of 4-(pent-4-yn-2-ylcarbamoylamino)oxane-4-carboxylic acid?
The IUPAC name of 4-(pent-4-yn-2-ylcarbamoylamino)oxane-4-carboxylic acid (CID 113478039) is 4-(pent-4-yn-2-ylcarbamoylamino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(pent-4-yn-2-ylcarbamoylamino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(pent-4-yn-2-ylcarbamoylamino)oxane-4-carboxylic acid is C#CCC(C)NC(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(pent-4-yn-2-ylcarbamoylamino)oxane-4-carboxylic acid?
The InChIKey is PQFVXHUEOHGELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-4-9(2)13-11(17)14-12(10(15)16)5-7-18-8-6-12/h1,9H,4-8H2,2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-(pent-4-yn-2-ylcarbamoylamino)oxane-4-carboxylic acid?
4-(pent-4-yn-2-ylcarbamoylamino)oxane-4-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pent-4-yn-2-ylcarbamoylamino)oxane-4-carboxylic acid is sourced from PubChem (CID 113478039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).