ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate

C15H20N2O4 — CID 62004724

IUPACethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N2O4/c1-3-21-15(18)12-6-8-16(9-7-12)13-5-4-11(2)10-14(13)17(19)20/h4-5,10,12H,3,6-9H2,1-2H3
InChIKeyIQLASDASTDLKDS-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.68
Rot. Bonds4

About ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate

ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 62004724) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
PubChem CID62004724
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N2O4/c1-3-21-15(18)12-6-8-16(9-7-12)13-5-4-11(2)10-14(13)17(19)20/h4-5,10,12H,3,6-9H2,1-2H3
InChIKeyIQLASDASTDLKDS-UHFFFAOYSA-N
XLogP2.68
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.68
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'}

Analyze ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate (CID 62004724) is ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is IQLASDASTDLKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-21-15(18)12-6-8-16(9-7-12)13-5-4-11(2)10-14(13)17(19)20/h4-5,10,12H,3,6-9H2,1-2H3.
What are the key properties of ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate?
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 62004724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).