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

C21H29ClN2O10 — CID 70169574

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

[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid (PubChem CID 70169574) has the molecular formula C21H29ClN2O10 and a molecular weight of 504.92 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid.

Molecular Properties

• Compound Name: [(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid
• PubChem CID: 70169574
• Molecular Formula: C21H29ClN2O10
• Molecular Weight: 504.92 g/mol
• Exact Mass: 504.15
• IUPAC Name: [(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid
• SMILES: COCCCN1CC[C@@H](COC(=O)c2cc(Cl)c(N)c3c2OCCO3)[C@H](O)C1.O=C(O)C(=O)O
• InChI: InChI=1S/C19H27ClN2O6.C2H2O4/c1-25-6-2-4-22-5-3-12(15(23)10-22)11-28-19(24)13-9-14(20)16(21)18-17(13)26-7-8-27-18;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
• InChIKey: DMKAUNOGUNATGY-SBKWZQTDSA-N
• XLogP: 0.73
• TPSA: 178.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.92
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid?

The IUPAC name of [(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid (CID 70169574) is [(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-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)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid?

The canonical SMILES for [(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid is COCCCN1CC[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)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid?

The InChIKey is DMKAUNOGUNATGY-SBKWZQTDSA-N. The full InChI is InChI=1S/C19H27ClN2O6.C2H2O4/c1-25-6-2-4-22-5-3-12(15(23)10-22)11-28-19(24)13-9-14(20)16(21)18-17(13)26-7-8-27-18;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)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid?

[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid has a molecular weight of 504.92 g/mol, XLogP of 0.73, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate;oxalic acid is sourced from PubChem (CID 70169574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).