[3-hydroxy-1-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate

C22H31ClN2O7 — CID 18695921

About [3-hydroxy-1-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate

[3-hydroxy-1-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate (PubChem CID 18695921) has the molecular formula C22H31ClN2O7 and a molecular weight of 470.95 g/mol. Its IUPAC name is [3-hydroxy-1-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate.

Molecular Properties

• Compound Name: [3-hydroxy-1-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate
• PubChem CID: 18695921
• Molecular Formula: C22H31ClN2O7
• Molecular Weight: 470.95 g/mol
• Exact Mass: 470.18
• IUPAC Name: [3-hydroxy-1-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate
• SMILES: CC1(CCCN2CCC(COC(=O)c3cc(Cl)c(N)c4c3OCCO4)C(O)C2)OCCO1
• InChI: InChI=1S/C22H31ClN2O7/c1-22(31-9-10-32-22)4-2-5-25-6-3-14(17(26)12-25)13-30-21(27)15-11-16(23)18(24)20-19(15)28-7-8-29-20/h11,14,17,26H,2-10,12-13,24H2,1H3
• InChIKey: YWPCFMUVOSFVGR-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 112.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.95
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-hydroxy-1-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate (CID 18695921) is [3-hydroxy-1-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate.

What is the SMILES notation for [3-hydroxy-1-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate?

The canonical SMILES for [3-hydroxy-1-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate is CC1(CCCN2CCC(COC(=O)c3cc(Cl)c(N)c4c3OCCO4)C(O)C2)OCCO1.

What is the InChIKey of [3-hydroxy-1-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate?

The InChIKey is YWPCFMUVOSFVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O7/c1-22(31-9-10-32-22)4-2-5-25-6-3-14(17(26)12-25)13-30-21(27)15-11-16(23)18(24)20-19(15)28-7-8-29-20/h11,14,17,26H,2-10,12-13,24H2,1H3.

What are the key properties of [3-hydroxy-1-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate?

[3-hydroxy-1-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate has a molecular weight of 470.95 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-1-[3-(2-methyl-1,3-dioxolan-2-yl)propyl]piperidin-4-yl]methyl 5-amino-6-chloro-2,3-dihydro-1,4-benzodioxine-8-carboxylate is sourced from PubChem (CID 18695921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).