ethyl 1-[2-(4-nitrophenyl)propanoyl]piperidine-4-carboxylate

C17H22N2O5 — CID 2944105

IUPACethyl 1-[2-(4-nitrophenyl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H22N2O5/c1-3-24-17(21)14-8-10-18(11-9-14)16(20)12(2)13-4-6-15(7-5-13)19(22)23/h4-7,12,14H,3,8-11H2,1-2H3
InChIKeyZIXKAXSFKIRYJL-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.50
Rot. Bonds5

About ethyl 1-[2-(4-nitrophenyl)propanoyl]piperidine-4-carboxylate

ethyl 1-[2-(4-nitrophenyl)propanoyl]piperidine-4-carboxylate (PubChem CID 2944105) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl 1-[2-(4-nitrophenyl)propanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-nitrophenyl)propanoyl]piperidine-4-carboxylate
PubChem CID2944105
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Nameethyl 1-[2-(4-nitrophenyl)propanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H22N2O5/c1-3-24-17(21)14-8-10-18(11-9-14)16(20)12(2)13-4-6-15(7-5-13)19(22)23/h4-7,12,14H,3,8-11H2,1-2H3
InChIKeyZIXKAXSFKIRYJL-UHFFFAOYSA-N
XLogP2.50
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.50
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 ethyl 1-[2-(4-nitrophenyl)propanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-nitrophenyl)propanoyl]piperidine-4-carboxylate (CID 2944105) is ethyl 1-[2-(4-nitrophenyl)propanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-nitrophenyl)propanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-nitrophenyl)propanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 1-[2-(4-nitrophenyl)propanoyl]piperidine-4-carboxylate?
The InChIKey is ZIXKAXSFKIRYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-3-24-17(21)14-8-10-18(11-9-14)16(20)12(2)13-4-6-15(7-5-13)19(22)23/h4-7,12,14H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-nitrophenyl)propanoyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-nitrophenyl)propanoyl]piperidine-4-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-nitrophenyl)propanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 2944105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).