3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid

C11H21N3O4 — CID 64893471

IUPAC3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCCNCCCNC(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C11H21N3O4/c1-2-12-5-3-6-13-10(17)14-11(9(15)16)4-7-18-8-11/h12H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeySZOAIWZQKWAOSO-UHFFFAOYSA-N
MW259.31 g/mol
LogP-0.47
Rot. Bonds7

About 3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid

3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid (PubChem CID 64893471) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid
PubChem CID64893471
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCCNCCCNC(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C11H21N3O4/c1-2-12-5-3-6-13-10(17)14-11(9(15)16)4-7-18-8-11/h12H,2-8H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeySZOAIWZQKWAOSO-UHFFFAOYSA-N
XLogP-0.47
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(methylamino)propylcarbamoylamino]oxolane-3-carboxylic acid
CID 64893261
3-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid
CID 64894112
3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid
CID 64892666
3-(3-imidazol-1-ylpropylcarbamoylamino)oxolane-3-carboxylic acid
CID 64889268
4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid
CID 82943940
3-(ethylamino)oxolane-3-carboxylic acid
CID 63335789
3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64894113
3-(2-but-3-enoxyethylcarbamoylamino)oxolane-3-carboxylic acid
CID 114184674
3-(butanoylamino)oxolane-3-carboxylic acid
CID 64889566
3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 64892261
4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid
CID 115521401
3-(2-methylbutanoylamino)oxolane-3-carboxylic acid
CID 64888643

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid (CID 64893471) is 3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid is CCNCCCNC(=O)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is SZOAIWZQKWAOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-2-12-5-3-6-13-10(17)14-11(9(15)16)4-7-18-8-11/h12H,2-8H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid?
3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of -0.47, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64893471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).