[(3S)-3-(dimethylamino)butyl] 3-methylazetidine-1-carboxylate;oxalic acid

C13H24N2O6 — CID 25155026

IUPAC[(3S)-3-(dimethylamino)butyl] 3-methylazetidine-1-carboxylate;oxalic acid
SMILESCC1CN(C(=O)OCC[C@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H22N2O2.C2H2O4/c1-9-7-13(8-9)11(14)15-6-5-10(2)12(3)4;3-1(4)2(5)6/h9-10H,5-8H2,1-4H3;(H,3,4)(H,5,6)/t10-;/m0./s1
InChIKeyNXVLXTFDBDRYLD-PPHPATTJSA-N
MW304.34 g/mol
LogP0.57
Rot. Bonds4

About [(3S)-3-(dimethylamino)butyl] 3-methylazetidine-1-carboxylate;oxalic acid

[(3S)-3-(dimethylamino)butyl] 3-methylazetidine-1-carboxylate;oxalic acid (PubChem CID 25155026) has the molecular formula C13H24N2O6 and a molecular weight of 304.34 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)butyl] 3-methylazetidine-1-carboxylate;oxalic acid.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)butyl] 3-methylazetidine-1-carboxylate;oxalic acid
PubChem CID25155026
Molecular FormulaC13H24N2O6
Molecular Weight304.34 g/mol
Exact Mass304.16
IUPAC Name[(3S)-3-(dimethylamino)butyl] 3-methylazetidine-1-carboxylate;oxalic acid
SMILESCC1CN(C(=O)OCC[C@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIInChI=1S/C11H22N2O2.C2H2O4/c1-9-7-13(8-9)11(14)15-6-5-10(2)12(3)4;3-1(4)2(5)6/h9-10H,5-8H2,1-4H3;(H,3,4)(H,5,6)/t10-;/m0./s1
InChIKeyNXVLXTFDBDRYLD-PPHPATTJSA-N
XLogP0.57
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S)-3-(dimethylamino)butyl] 3-methylazetidine-1-carboxylate;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)butyl] 3-methylazetidine-1-carboxylate;oxalic acid?
The IUPAC name of [(3S)-3-(dimethylamino)butyl] 3-methylazetidine-1-carboxylate;oxalic acid (CID 25155026) is [(3S)-3-(dimethylamino)butyl] 3-methylazetidine-1-carboxylate;oxalic acid.
What is the SMILES notation for [(3S)-3-(dimethylamino)butyl] 3-methylazetidine-1-carboxylate;oxalic acid?
The canonical SMILES for [(3S)-3-(dimethylamino)butyl] 3-methylazetidine-1-carboxylate;oxalic acid is CC1CN(C(=O)OCC[C@H](C)N(C)C)C1.O=C(O)C(=O)O.
What is the InChIKey of [(3S)-3-(dimethylamino)butyl] 3-methylazetidine-1-carboxylate;oxalic acid?
The InChIKey is NXVLXTFDBDRYLD-PPHPATTJSA-N. The full InChI is InChI=1S/C11H22N2O2.C2H2O4/c1-9-7-13(8-9)11(14)15-6-5-10(2)12(3)4;3-1(4)2(5)6/h9-10H,5-8H2,1-4H3;(H,3,4)(H,5,6)/t10-;/m0./s1.
What are the key properties of [(3S)-3-(dimethylamino)butyl] 3-methylazetidine-1-carboxylate;oxalic acid?
[(3S)-3-(dimethylamino)butyl] 3-methylazetidine-1-carboxylate;oxalic acid has a molecular weight of 304.34 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylamino)butyl] 3-methylazetidine-1-carboxylate;oxalic acid is sourced from PubChem (CID 25155026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).