1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate

C20H26N2O8 — CID 9478017

IUPAC1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)C1
InChIInChI=1S/C20H26N2O8/c1-20(2,3)30-19(24)21-6-4-5-13(9-21)18(23)28-11-15-8-16(22(25)26)7-14-10-27-12-29-17(14)15/h7-8,13H,4-6,9-12H2,1-3H3/t13-/m1/s1
InChIKeyJVFPYVVKSKPXDQ-CYBMUJFWSA-N
MW422.43 g/mol
LogP3.15
Rot. Bonds4

About 1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate (PubChem CID 9478017) has the molecular formula C20H26N2O8 and a molecular weight of 422.43 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate
PubChem CID9478017
Molecular FormulaC20H26N2O8
Molecular Weight422.43 g/mol
Exact Mass422.17
IUPAC Name1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)C1
InChIInChI=1S/C20H26N2O8/c1-20(2,3)30-19(24)21-6-4-5-13(9-21)18(23)28-11-15-8-16(22(25)26)7-14-10-27-12-29-17(14)15/h7-8,13H,4-6,9-12H2,1-3H3/t13-/m1/s1
InChIKeyJVFPYVVKSKPXDQ-CYBMUJFWSA-N
XLogP3.15
TPSA117.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate (CID 9478017) is 1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)OCc2cc([N+](=O)[O-])cc3c2OCOC3)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate?
The InChIKey is JVFPYVVKSKPXDQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H26N2O8/c1-20(2,3)30-19(24)21-6-4-5-13(9-21)18(23)28-11-15-8-16(22(25)26)7-14-10-27-12-29-17(14)15/h7-8,13H,4-6,9-12H2,1-3H3/t13-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate has a molecular weight of 422.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl] (3R)-piperidine-1,3-dicarboxylate is sourced from PubChem (CID 9478017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).