(4-nitrophenyl) 3-(1-methyl-2-oxo-3-pyridinyl)piperidine-1-carboxylate

C18H19N3O5 — CID 166162737

IUPAC(4-nitrophenyl) 3-(1-methyl-2-oxo-3-pyridinyl)piperidine-1-carboxylate
SMILESCn1cccc(C2CCCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)C2)c1=O
InChIInChI=1S/C18H19N3O5/c1-19-10-3-5-16(17(19)22)13-4-2-11-20(12-13)18(23)26-15-8-6-14(7-9-15)21(24)25/h3,5-10,13H,2,4,11-12H2,1H3
InChIKeyVENFXCLWPBIIPB-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.67
Rot. Bonds3

About (4-nitrophenyl) 3-(1-methyl-2-oxo-3-pyridinyl)piperidine-1-carboxylate

(4-nitrophenyl) 3-(1-methyl-2-oxo-3-pyridinyl)piperidine-1-carboxylate (PubChem CID 166162737) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is (4-nitrophenyl) 3-(1-methyl-2-oxo-3-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-(1-methyl-2-oxo-3-pyridinyl)piperidine-1-carboxylate
PubChem CID166162737
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name(4-nitrophenyl) 3-(1-methyl-2-oxo-3-pyridinyl)piperidine-1-carboxylate
SMILESCn1cccc(C2CCCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)C2)c1=O
InChIInChI=1S/C18H19N3O5/c1-19-10-3-5-16(17(19)22)13-4-2-11-20(12-13)18(23)26-15-8-6-14(7-9-15)21(24)25/h3,5-10,13H,2,4,11-12H2,1H3
InChIKeyVENFXCLWPBIIPB-UHFFFAOYSA-N
XLogP2.67
TPSA94.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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) 3-(1-methyl-2-oxo-3-pyridinyl)piperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 3-(1-methyl-2-oxo-3-pyridinyl)piperidine-1-carboxylate (CID 166162737) is (4-nitrophenyl) 3-(1-methyl-2-oxo-3-pyridinyl)piperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 3-(1-methyl-2-oxo-3-pyridinyl)piperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 3-(1-methyl-2-oxo-3-pyridinyl)piperidine-1-carboxylate is Cn1cccc(C2CCCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)C2)c1=O.
What is the InChIKey of (4-nitrophenyl) 3-(1-methyl-2-oxo-3-pyridinyl)piperidine-1-carboxylate?
The InChIKey is VENFXCLWPBIIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-19-10-3-5-16(17(19)22)13-4-2-11-20(12-13)18(23)26-15-8-6-14(7-9-15)21(24)25/h3,5-10,13H,2,4,11-12H2,1H3.
What are the key properties of (4-nitrophenyl) 3-(1-methyl-2-oxo-3-pyridinyl)piperidine-1-carboxylate?
(4-nitrophenyl) 3-(1-methyl-2-oxo-3-pyridinyl)piperidine-1-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-(1-methyl-2-oxo-3-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 166162737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).