ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate

C17H20N2O7 — CID 9454739

IUPACethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H20N2O7/c1-2-25-16(21)12-7-9-18(10-8-12)15(20)11-26-17(22)13-5-3-4-6-14(13)19(23)24/h3-6,12H,2,7-11H2,1H3
InChIKeyMAGNIDHQDKRYBR-UHFFFAOYSA-N
MW364.35 g/mol
LogP1.55
Rot. Bonds6

About ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate (PubChem CID 9454739) has the molecular formula C17H20N2O7 and a molecular weight of 364.35 g/mol. Its IUPAC name is ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate
PubChem CID9454739
Molecular FormulaC17H20N2O7
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Nameethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H20N2O7/c1-2-25-16(21)12-7-9-18(10-8-12)15(20)11-26-17(22)13-5-3-4-6-14(13)19(23)24/h3-6,12H,2,7-11H2,1H3
InChIKeyMAGNIDHQDKRYBR-UHFFFAOYSA-N
XLogP1.55
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 55306358
ethyl 1-[2-[2-(methanesulfonamido)benzoyl]oxyacetyl]piperidine-4-carboxylate
CID 7740885
ethyl 1-[2-(1-hydroxynaphthalene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 7891146
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55441207
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 2-methoxypyridine-3-carboxylate
CID 55555560
ethyl 1-[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]piperidine-4-carboxylate
CID 7132262
ethyl 1-[2-(2,5-dimethylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23990490
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2095975
ethyl 1-[2-[2-(propan-2-ylcarbamoylamino)benzoyl]oxyacetyl]piperidine-4-carboxylate
CID 46641189
[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254
ethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 35990037
ethyl 1-[2-(5-chloro-2-hydroxybenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 8604247

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate (CID 9454739) is ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate?
The InChIKey is MAGNIDHQDKRYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7/c1-2-25-16(21)12-7-9-18(10-8-12)15(20)11-26-17(22)13-5-3-4-6-14(13)19(23)24/h3-6,12H,2,7-11H2,1H3.
What are the key properties of ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate has a molecular weight of 364.35 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 9454739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).