(4-nitrophenyl) 4-piperidin-1-ylpiperidine-1-carboxylate

C17H23N3O4 — CID 5459455

IUPAC(4-nitrophenyl) 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C17H23N3O4/c21-17(24-16-6-4-15(5-7-16)20(22)23)19-12-8-14(9-13-19)18-10-2-1-3-11-18/h4-7,14H,1-3,8-13H2
InChIKeyMYRYEHQHXYLMED-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.04
Rot. Bonds3

About (4-nitrophenyl) 4-piperidin-1-ylpiperidine-1-carboxylate

(4-nitrophenyl) 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 5459455) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (4-nitrophenyl) 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID5459455
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(4-nitrophenyl) 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C17H23N3O4/c21-17(24-16-6-4-15(5-7-16)20(22)23)19-12-8-14(9-13-19)18-10-2-1-3-11-18/h4-7,14H,1-3,8-13H2
InChIKeyMYRYEHQHXYLMED-UHFFFAOYSA-N
XLogP3.04
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-nitrophenyl) 4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-piperidin-1-ylpiperidine-1-carboxylate (CID 5459455) is (4-nitrophenyl) 4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-piperidin-1-ylpiperidine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is MYRYEHQHXYLMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c21-17(24-16-6-4-15(5-7-16)20(22)23)19-12-8-14(9-13-19)18-10-2-1-3-11-18/h4-7,14H,1-3,8-13H2.
What are the key properties of (4-nitrophenyl) 4-piperidin-1-ylpiperidine-1-carboxylate?
(4-nitrophenyl) 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 5459455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).