methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate

C14H17FN2O4 — CID 103594323

IUPACmethyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(C)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17FN2O4/c1-9-7-12(13(17(19)20)8-11(9)15)16-5-3-10(4-6-16)14(18)21-2/h7-8,10H,3-6H2,1-2H3
InChIKeyYBVJOOAMTYLUJU-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.43
Rot. Bonds3

About methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate

methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 103594323) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate
PubChem CID103594323
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Namemethyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2cc(C)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17FN2O4/c1-9-7-12(13(17(19)20)8-11(9)15)16-5-3-10(4-6-16)14(18)21-2/h7-8,10H,3-6H2,1-2H3
InChIKeyYBVJOOAMTYLUJU-UHFFFAOYSA-N
XLogP2.43
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.43
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

1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone
CID 103591260
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate
CID 66110126
[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine
CID 103594139
methyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
CID 67992187
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate
CID 75497619
1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperidin-4-amine
CID 103594229
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine
CID 103594143
methyl 1-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate
CID 143163523
methyl 1-(4-fluoro-3-methylphenyl)piperidine-4-carboxylate
CID 59023366
1-(4-fluoro-5-methoxy-2-nitrophenyl)-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 133360652

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate (CID 103594323) is methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate is COC(=O)C1CCN(c2cc(C)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is YBVJOOAMTYLUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-9-7-12(13(17(19)20)8-11(9)15)16-5-3-10(4-6-16)14(18)21-2/h7-8,10H,3-6H2,1-2H3.
What are the key properties of methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate?
methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 296.30 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 103594323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).