ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate

C15H20N2O4 — CID 115981674

IUPACethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-3-21-15(18)14-6-4-5-7-16(14)12-8-11(2)9-13(10-12)17(19)20/h8-10,14H,3-7H2,1-2H3
InChIKeyNMJOMHLEUQFUQF-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.83
Rot. Bonds4

About ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate

ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate (PubChem CID 115981674) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate
PubChem CID115981674
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-3-21-15(18)14-6-4-5-7-16(14)12-8-11(2)9-13(10-12)17(19)20/h8-10,14H,3-7H2,1-2H3
InChIKeyNMJOMHLEUQFUQF-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
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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Related Compounds

methyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate
CID 112649676
methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate
CID 80743999
ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate
CID 115539350
2-[1-(3-methyl-5-nitrophenyl)piperidin-2-yl]ethanamine
CID 112649492
ethyl 1-(4-aminophenyl)piperidine-2-carboxylate
CID 21070762
ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate
CID 115539392
[1-(3-methyl-5-nitrophenyl)piperidin-4-yl]methanol
CID 112649607
ethyl 1-(4-nitro-1H-pyrrole-2-carbonyl)piperidine-2-carboxylate
CID 115279610
ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011
ethyl 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79176555
ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate
CID 43648340
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate
CID 103080502

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate (CID 115981674) is ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate is CCOC(=O)C1CCCCN1c1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate?
The InChIKey is NMJOMHLEUQFUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-21-15(18)14-6-4-5-7-16(14)12-8-11(2)9-13(10-12)17(19)20/h8-10,14H,3-7H2,1-2H3.
What are the key properties of ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate?
ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate is sourced from PubChem (CID 115981674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).