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

C12H18N2O4 — CID 114161647

IUPAC4-(hex-1-yn-3-ylcarbamoylamino)oxolane-3-carboxylic acid
SMILESC#CC(CCC)NC(=O)NC1COCC1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-5-8(4-2)13-12(17)14-10-7-18-6-9(10)11(15)16/h2,8-10H,3,5-7H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyDSGRVGNZWBTSAP-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.19
Rot. Bonds5

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

4-(hex-1-yn-3-ylcarbamoylamino)oxolane-3-carboxylic acid (PubChem CID 114161647) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(hex-1-yn-3-ylcarbamoylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(hex-1-yn-3-ylcarbamoylamino)oxolane-3-carboxylic acid
PubChem CID114161647
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-(hex-1-yn-3-ylcarbamoylamino)oxolane-3-carboxylic acid
SMILESC#CC(CCC)NC(=O)NC1COCC1C(=O)O
InChIInChI=1S/C12H18N2O4/c1-3-5-8(4-2)13-12(17)14-10-7-18-6-9(10)11(15)16/h2,8-10H,3,5-7H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyDSGRVGNZWBTSAP-UHFFFAOYSA-N
XLogP0.19
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hex-1-yn-3-ylcarbamoylamino)oxolane-3-carboxylic acid?
The IUPAC name of 4-(hex-1-yn-3-ylcarbamoylamino)oxolane-3-carboxylic acid (CID 114161647) is 4-(hex-1-yn-3-ylcarbamoylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(hex-1-yn-3-ylcarbamoylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(hex-1-yn-3-ylcarbamoylamino)oxolane-3-carboxylic acid is C#CC(CCC)NC(=O)NC1COCC1C(=O)O.
What is the InChIKey of 4-(hex-1-yn-3-ylcarbamoylamino)oxolane-3-carboxylic acid?
The InChIKey is DSGRVGNZWBTSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-5-8(4-2)13-12(17)14-10-7-18-6-9(10)11(15)16/h2,8-10H,3,5-7H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-(hex-1-yn-3-ylcarbamoylamino)oxolane-3-carboxylic acid?
4-(hex-1-yn-3-ylcarbamoylamino)oxolane-3-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.19, 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)oxolane-3-carboxylic acid is sourced from PubChem (CID 114161647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).