ethyl 1-(4-nitrophenyl)piperidine-4-carboxylate

C14H18N2O4 — CID 2796870

IUPACethyl 1-(4-nitrophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H18N2O4/c1-2-20-14(17)11-7-9-15(10-8-11)12-3-5-13(6-4-12)16(18)19/h3-6,11H,2,7-10H2,1H3
InChIKeyDYEIOUCEYOYBPG-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.37
Rot. Bonds4

About ethyl 1-(4-nitrophenyl)piperidine-4-carboxylate

ethyl 1-(4-nitrophenyl)piperidine-4-carboxylate (PubChem CID 2796870) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl 1-(4-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-nitrophenyl)piperidine-4-carboxylate
PubChem CID2796870
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Nameethyl 1-(4-nitrophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C14H18N2O4/c1-2-20-14(17)11-7-9-15(10-8-11)12-3-5-13(6-4-12)16(18)19/h3-6,11H,2,7-10H2,1H3
InChIKeyDYEIOUCEYOYBPG-UHFFFAOYSA-N
XLogP2.37
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(4-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-nitrophenyl)piperidine-4-carboxylate (CID 2796870) is ethyl 1-(4-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-nitrophenyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 1-(4-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is DYEIOUCEYOYBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-20-14(17)11-7-9-15(10-8-11)12-3-5-13(6-4-12)16(18)19/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 1-(4-nitrophenyl)piperidine-4-carboxylate?
ethyl 1-(4-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 2796870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).