3-(dimethylamino)butyl cyclobutanecarboxylate;oxalic acid

C13H23NO6 — CID 25159195

IUPAC3-(dimethylamino)butyl cyclobutanecarboxylate;oxalic acid
SMILESCC(CCOC(=O)C1CCC1)N(C)C.O=C(O)C(=O)O
InChIInChI=1S/C11H21NO2.C2H2O4/c1-9(12(2)3)7-8-14-11(13)10-5-4-6-10;3-1(4)2(5)6/h9-10H,4-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyJBJWQTGIRWWVAW-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.83
Rot. Bonds5

About 3-(dimethylamino)butyl cyclobutanecarboxylate;oxalic acid

3-(dimethylamino)butyl cyclobutanecarboxylate;oxalic acid (PubChem CID 25159195) has the molecular formula C13H23NO6 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-(dimethylamino)butyl cyclobutanecarboxylate;oxalic acid.

Molecular Properties

Compound Name3-(dimethylamino)butyl cyclobutanecarboxylate;oxalic acid
PubChem CID25159195
Molecular FormulaC13H23NO6
Molecular Weight289.33 g/mol
Exact Mass289.15
IUPAC Name3-(dimethylamino)butyl cyclobutanecarboxylate;oxalic acid
SMILESCC(CCOC(=O)C1CCC1)N(C)C.O=C(O)C(=O)O
InChIInChI=1S/C11H21NO2.C2H2O4/c1-9(12(2)3)7-8-14-11(13)10-5-4-6-10;3-1(4)2(5)6/h9-10H,4-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyJBJWQTGIRWWVAW-UHFFFAOYSA-N
XLogP0.83
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-(dimethylamino)butyl] 3-methylazetidine-1-carboxylate;oxalic acid
CID 25155026
4-methylpentyl cyclopentanecarboxylate
CID 566242
3-O-(3-methylbutyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984045
4-(2-aminopropanoyloxy)butyl cyclohexanecarboxylate
CID 123967340
2-(2-methylbutanoyloxy)ethyl cyclohexanecarboxylate
CID 118048088
3-(3-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 139562354
4-chloropentyl cyclohexanecarboxylate
CID 132602068
2-fluoroethyl cyclobutanecarboxylate
CID 45090053
4-methylpentyl cyclopropanecarboxylate
CID 550148
2-[2-(2-methoxyethoxy)ethoxy]ethyl cyclobutanecarboxylate
CID 10192770
1-O-(6-methylheptyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984365
3-O-decyl 1-O-(11-methyldodecyl) cyclohexane-1,3-dicarboxylate
CID 90786566

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)butyl cyclobutanecarboxylate;oxalic acid?
The IUPAC name of 3-(dimethylamino)butyl cyclobutanecarboxylate;oxalic acid (CID 25159195) is 3-(dimethylamino)butyl cyclobutanecarboxylate;oxalic acid.
What is the SMILES notation for 3-(dimethylamino)butyl cyclobutanecarboxylate;oxalic acid?
The canonical SMILES for 3-(dimethylamino)butyl cyclobutanecarboxylate;oxalic acid is CC(CCOC(=O)C1CCC1)N(C)C.O=C(O)C(=O)O.
What is the InChIKey of 3-(dimethylamino)butyl cyclobutanecarboxylate;oxalic acid?
The InChIKey is JBJWQTGIRWWVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2.C2H2O4/c1-9(12(2)3)7-8-14-11(13)10-5-4-6-10;3-1(4)2(5)6/h9-10H,4-8H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 3-(dimethylamino)butyl cyclobutanecarboxylate;oxalic acid?
3-(dimethylamino)butyl cyclobutanecarboxylate;oxalic acid has a molecular weight of 289.33 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)butyl cyclobutanecarboxylate;oxalic acid is sourced from PubChem (CID 25159195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).