[(3S,4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid

C21H29ClN2O9 — CID 158720026

IUPAC[(3S,4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid
SMILESCCCCN1CC[C@@H](COC(=O)c2cc(Cl)c(N)c3c2OCCO3)[C@H](O)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H27ClN2O5.C2H2O4/c1-2-3-5-22-6-4-12(15(23)10-22)11-27-19(24)13-9-14(20)16(21)18-17(13)25-7-8-26-18;3-1(4)2(5)6/h9,12,15,23H,2-8,10-11,21H2,1H3;(H,3,4)(H,5,6)/t12-,15+;/m0./s1
InChIKeyIJUJJKFEYUFIQA-SBKWZQTDSA-N
MW488.92 g/mol
LogP1.49
Rot. Bonds6

About [(3S,4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid

[(3S,4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid (PubChem CID 158720026) has the molecular formula C21H29ClN2O9 and a molecular weight of 488.92 g/mol. Its IUPAC name is [(3S,4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid.

Molecular Properties

Compound Name[(3S,4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid
PubChem CID158720026
Molecular FormulaC21H29ClN2O9
Molecular Weight488.92 g/mol
Exact Mass488.16
IUPAC Name[(3S,4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid
SMILESCCCCN1CC[C@@H](COC(=O)c2cc(Cl)c(N)c3c2OCCO3)[C@H](O)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H27ClN2O5.C2H2O4/c1-2-3-5-22-6-4-12(15(23)10-22)11-27-19(24)13-9-14(20)16(21)18-17(13)25-7-8-26-18;3-1(4)2(5)6/h9,12,15,23H,2-8,10-11,21H2,1H3;(H,3,4)(H,5,6)/t12-,15+;/m0./s1
InChIKeyIJUJJKFEYUFIQA-SBKWZQTDSA-N
XLogP1.49
TPSA168.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.92
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S,4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-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,4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid?
The IUPAC name of [(3S,4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid (CID 158720026) is [(3S,4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid.
What is the SMILES notation for [(3S,4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid?
The canonical SMILES for [(3S,4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid is CCCCN1CC[C@@H](COC(=O)c2cc(Cl)c(N)c3c2OCCO3)[C@H](O)C1.O=C(O)C(=O)O.
What is the InChIKey of [(3S,4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid?
The InChIKey is IJUJJKFEYUFIQA-SBKWZQTDSA-N. The full InChI is InChI=1S/C19H27ClN2O5.C2H2O4/c1-2-3-5-22-6-4-12(15(23)10-22)11-27-19(24)13-9-14(20)16(21)18-17(13)25-7-8-26-18;3-1(4)2(5)6/h9,12,15,23H,2-8,10-11,21H2,1H3;(H,3,4)(H,5,6)/t12-,15+;/m0./s1.
What are the key properties of [(3S,4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid?
[(3S,4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid has a molecular weight of 488.92 g/mol, XLogP of 1.49, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-butyl-3-hydroxypiperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid is sourced from PubChem (CID 158720026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).