methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate

C16H20N2O6 — CID 8561350

IUPACmethyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COc2ccc(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20N2O6/c1-11-3-4-14(13(9-11)18(21)22)24-10-15(19)17-7-5-12(6-8-17)16(20)23-2/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyHCOJIOKPTDFZPY-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.69
Rot. Bonds5

About methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate

methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate (PubChem CID 8561350) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate
PubChem CID8561350
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Namemethyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COc2ccc(C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20N2O6/c1-11-3-4-14(13(9-11)18(21)22)24-10-15(19)17-7-5-12(6-8-17)16(20)23-2/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyHCOJIOKPTDFZPY-UHFFFAOYSA-N
XLogP1.69
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 78801167
methyl 1-[4-(2-nitrophenoxy)butanoyl]piperidine-4-carboxylate
CID 84556000
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8538733
2-(4-methyl-2-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 24680632
1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 45427087
methyl 1-(3-methyl-4-nitrobenzoyl)piperidine-4-carboxylate
CID 884120
methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
CID 94870315
1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one
CID 93212182
1-[4-(methylamino)piperidin-1-yl]-2-(2-nitrophenoxy)ethanone;hydrochloride
CID 119561422
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
1-[2-(5-fluoro-2-nitrophenoxy)acetyl]piperidine-4-carboxamide
CID 8873562
1-[2-(2-bromo-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 43238325

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate (CID 8561350) is methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COc2ccc(C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate?
The InChIKey is HCOJIOKPTDFZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c1-11-3-4-14(13(9-11)18(21)22)24-10-15(19)17-7-5-12(6-8-17)16(20)23-2/h3-4,9,12H,5-8,10H2,1-2H3.
What are the key properties of methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate?
methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate has a molecular weight of 336.34 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-methyl-2-nitrophenoxy)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 8561350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).