3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid

C12H23N3O4 — CID 64892666

IUPAC3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCN(C)CCCCNC(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H23N3O4/c1-15(2)7-4-3-6-13-11(18)14-12(10(16)17)5-8-19-9-12/h3-9H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyNUCPUNDJJXWWAY-UHFFFAOYSA-N
MW273.33 g/mol
LogP-0.13
Rot. Bonds7

About 3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid

3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid (PubChem CID 64892666) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid
PubChem CID64892666
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCN(C)CCCCNC(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H23N3O4/c1-15(2)7-4-3-6-13-11(18)14-12(10(16)17)5-8-19-9-12/h3-9H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyNUCPUNDJJXWWAY-UHFFFAOYSA-N
XLogP-0.13
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
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-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid
CID 64893471
4-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]oxane-4-carboxylic acid
CID 115293086
4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid
CID 115521401
3-(3-imidazol-1-ylpropylcarbamoylamino)oxolane-3-carboxylic acid
CID 64889268
4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid
CID 82943940
3-[[butyl(methyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 64889094
4-[2-(dimethylamino)propylcarbamoylamino]oxane-4-carboxylic acid
CID 115293093
3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64894113
3-(2-but-3-enoxyethylcarbamoylamino)oxolane-3-carboxylic acid
CID 114184674
3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 64892261

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid (CID 64892666) is 3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid is CN(C)CCCCNC(=O)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is NUCPUNDJJXWWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-15(2)7-4-3-6-13-11(18)14-12(10(16)17)5-8-19-9-12/h3-9H2,1-2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid?
3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of -0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64892666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).