4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid

C13H20N2O4 — CID 114202687

IUPAC4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid
SMILESC#CC(NC(=O)NC1(C(=O)O)CCOCC1)C(C)C
InChIInChI=1S/C13H20N2O4/c1-4-10(9(2)3)14-12(18)15-13(11(16)17)5-7-19-8-6-13/h1,9-10H,5-8H2,2-3H3,(H,16,17)(H2,14,15,18)
InChIKeyOTQRCVRHUVGOCR-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.58
Rot. Bonds4

About 4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid

4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid (PubChem CID 114202687) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid
PubChem CID114202687
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid
SMILESC#CC(NC(=O)NC1(C(=O)O)CCOCC1)C(C)C
InChIInChI=1S/C13H20N2O4/c1-4-10(9(2)3)14-12(18)15-13(11(16)17)5-7-19-8-6-13/h1,9-10H,5-8H2,2-3H3,(H,16,17)(H2,14,15,18)
InChIKeyOTQRCVRHUVGOCR-UHFFFAOYSA-N
XLogP0.58
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.58
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-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]oxane-4-carboxylic acid
CID 113280445
4-(pent-4-yn-2-ylcarbamoylamino)oxane-4-carboxylic acid
CID 113478039
4-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid
CID 106232406
4-(6-methylheptan-2-ylcarbamoylamino)oxane-4-carboxylic acid
CID 115292985
4-(1-methoxypropan-2-ylcarbamoylamino)oxane-4-carboxylic acid
CID 113280404
1-(but-3-yn-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 114418397
1-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]cyclobutane-1-carboxylic acid
CID 81163023
4-[1-(5-methylfuran-2-yl)ethylcarbamoylamino]oxane-4-carboxylic acid
CID 115292996
4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid
CID 113280398
4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]oxane-4-carboxylic acid
CID 113280419
4-(2-pyrrolidin-1-ylpropylcarbamoylamino)oxane-4-carboxylic acid
CID 115293317
4-[2-(dimethylamino)propylcarbamoylamino]oxane-4-carboxylic acid
CID 115293093

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid?
The IUPAC name of 4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid (CID 114202687) is 4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid is C#CC(NC(=O)NC1(C(=O)O)CCOCC1)C(C)C.
What is the InChIKey of 4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid?
The InChIKey is OTQRCVRHUVGOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-10(9(2)3)14-12(18)15-13(11(16)17)5-7-19-8-6-13/h1,9-10H,5-8H2,2-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid?
4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid is sourced from PubChem (CID 114202687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).