2-(2-nitrophenyl)propyl piperidine-1-carboxylate

C15H20N2O4 — CID 11702029

IUPAC2-(2-nitrophenyl)propyl piperidine-1-carboxylate
SMILESCC(COC(=O)N1CCCCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-12(13-7-3-4-8-14(13)17(19)20)11-21-15(18)16-9-5-2-6-10-16/h3-4,7-8,12H,2,5-6,9-11H2,1H3
InChIKeyPFYPSGWHWNGBSR-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.32
Rot. Bonds4

About 2-(2-nitrophenyl)propyl piperidine-1-carboxylate

2-(2-nitrophenyl)propyl piperidine-1-carboxylate (PubChem CID 11702029) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-(2-nitrophenyl)propyl piperidine-1-carboxylate.

Molecular Properties

Compound Name2-(2-nitrophenyl)propyl piperidine-1-carboxylate
PubChem CID11702029
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-(2-nitrophenyl)propyl piperidine-1-carboxylate
SMILESCC(COC(=O)N1CCCCC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O4/c1-12(13-7-3-4-8-14(13)17(19)20)11-21-15(18)16-9-5-2-6-10-16/h3-4,7-8,12H,2,5-6,9-11H2,1H3
InChIKeyPFYPSGWHWNGBSR-UHFFFAOYSA-N
XLogP3.32
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(2-nitrophenyl)propyl piperidine-1-carboxylate?
The IUPAC name of 2-(2-nitrophenyl)propyl piperidine-1-carboxylate (CID 11702029) is 2-(2-nitrophenyl)propyl piperidine-1-carboxylate.
What is the SMILES notation for 2-(2-nitrophenyl)propyl piperidine-1-carboxylate?
The canonical SMILES for 2-(2-nitrophenyl)propyl piperidine-1-carboxylate is CC(COC(=O)N1CCCCC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenyl)propyl piperidine-1-carboxylate?
The InChIKey is PFYPSGWHWNGBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-12(13-7-3-4-8-14(13)17(19)20)11-21-15(18)16-9-5-2-6-10-16/h3-4,7-8,12H,2,5-6,9-11H2,1H3.
What are the key properties of 2-(2-nitrophenyl)propyl piperidine-1-carboxylate?
2-(2-nitrophenyl)propyl piperidine-1-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)propyl piperidine-1-carboxylate is sourced from PubChem (CID 11702029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).