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'}

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Related Compounds

ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate
CID 4920562
ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate
CID 17476824
ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994
ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
CID 133374384
4-(2-methoxyethoxy)-1-(4-methyl-2-nitrophenyl)piperidine
CID 133389723
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)piperidin-4-amine
CID 134485466
1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 62067743
ethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-carboxylate
CID 169392628
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835597
(3,3-dimethyl-2-oxobutyl) 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 7894519
2-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 71865356

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).