ethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate

C16H21N3O6 — CID 132593782

IUPACethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(N2CC(C)CC(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O6/c1-4-25-16(20)12-6-13(18(21)22)15(14(7-12)19(23)24)17-8-10(2)5-11(3)9-17/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyVEVJYDXZOLAZSS-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.16
Rot. Bonds5

About ethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate

ethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate (PubChem CID 132593782) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is ethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate.

Molecular Properties

Compound Nameethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate
PubChem CID132593782
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Nameethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(N2CC(C)CC(C)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H21N3O6/c1-4-25-16(20)12-6-13(18(21)22)15(14(7-12)19(23)24)17-8-10(2)5-11(3)9-17/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyVEVJYDXZOLAZSS-UHFFFAOYSA-N
XLogP3.16
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.16
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 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate
CID 132593814
methyl 2-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate
CID 47807821
ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 56773097
ethyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzoate
CID 100804415
1-(3-ethoxycarbonyl-4-nitrophenyl)-5-methylpiperidine-3-carboxylic acid
CID 122106954
ethyl 3-chloro-4-iodo-5-nitrobenzoate
CID 103222522
ethyl 4-fluoro-3-methyl-5-nitrobenzoate
CID 63210460
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
(2-oxo-2-piperidin-1-ylethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 7765700
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378888

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate?
The IUPAC name of ethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate (CID 132593782) is ethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate.
What is the SMILES notation for ethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate?
The canonical SMILES for ethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])c(N2CC(C)CC(C)C2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate?
The InChIKey is VEVJYDXZOLAZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-4-25-16(20)12-6-13(18(21)22)15(14(7-12)19(23)24)17-8-10(2)5-11(3)9-17/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of ethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate?
ethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate has a molecular weight of 351.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate is sourced from PubChem (CID 132593782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).