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

C13H20N2O4 — CID 106232406

IUPAC4-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid
SMILESC#CC(CCC)NC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H20N2O4/c1-3-5-10(4-2)14-12(18)15-13(11(16)17)6-8-19-9-7-13/h2,10H,3,5-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyMSINCBKBUOXBMT-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.72
Rot. Bonds5

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

4-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid (PubChem CID 106232406) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid
PubChem CID106232406
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid
SMILESC#CC(CCC)NC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H20N2O4/c1-3-5-10(4-2)14-12(18)15-13(11(16)17)6-8-19-9-7-13/h2,10H,3,5-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyMSINCBKBUOXBMT-UHFFFAOYSA-N
XLogP0.72
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.72
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

1-(hex-1-yn-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 106232503
4-(pent-4-yn-2-ylcarbamoylamino)oxane-4-carboxylic acid
CID 113478039
4-(4-methylpent-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid
CID 114202687
1-(pent-1-yn-3-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106232227
1-(pent-1-yn-3-ylcarbamoylamino)cycloheptane-1-carboxylic acid
CID 106232145
4-(6-methylheptan-2-ylcarbamoylamino)oxane-4-carboxylic acid
CID 115292985
1-[(hex-1-yn-3-ylcarbamoylamino)methyl]cyclobutane-1-carboxylic acid
CID 114161622
4-(1-methoxypropan-2-ylcarbamoylamino)oxane-4-carboxylic acid
CID 113280404
4-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]oxane-4-carboxylic acid
CID 113280445
2-(hex-1-yn-3-ylcarbamoylamino)-1-methylcyclopentane-1-carboxylic acid
CID 106232592
(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232541
4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid
CID 113280398

Frequently Asked Questions

What is the IUPAC name of 4-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid?
The IUPAC name of 4-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid (CID 106232406) is 4-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid is C#CC(CCC)NC(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid?
The InChIKey is MSINCBKBUOXBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-3-5-10(4-2)14-12(18)15-13(11(16)17)6-8-19-9-7-13/h2,10H,3,5-9H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid?
4-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hex-1-yn-3-ylcarbamoylamino)oxane-4-carboxylic acid is sourced from PubChem (CID 106232406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).