ethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate

C17H24N2O6 — CID 174685959

IUPACethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate
SMILESCCOC(=O)c1ccc(C2CCNCC2)c([N+](=O)[O-])c1.CCOC=O
InChIInChI=1S/C14H18N2O4.C3H6O2/c1-2-20-14(17)11-3-4-12(13(9-11)16(18)19)10-5-7-15-8-6-10;1-2-5-3-4/h3-4,9-10,15H,2,5-8H2,1H3;3H,2H2,1H3
InChIKeyCMYQDGBFQPPPKH-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.42
Rot. Bonds6

About ethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate

ethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate (PubChem CID 174685959) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate.

Molecular Properties

Compound Nameethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate
PubChem CID174685959
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Nameethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate
SMILESCCOC(=O)c1ccc(C2CCNCC2)c([N+](=O)[O-])c1.CCOC=O
InChIInChI=1S/C14H18N2O4.C3H6O2/c1-2-20-14(17)11-3-4-12(13(9-11)16(18)19)10-5-7-15-8-6-10;1-2-5-3-4/h3-4,9-10,15H,2,5-8H2,1H3;3H,2H2,1H3
InChIKeyCMYQDGBFQPPPKH-UHFFFAOYSA-N
XLogP2.42
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid
CID 123545705
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
CID 155709067
ethane;ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
CID 155709066
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
acetaldehyde;ethyl 4-methyl-3-pyrrolidin-3-ylbenzoate
CID 170733767
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl formate;2-piperidin-4-ylphenol
CID 174485729
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
4-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 154828530
ethyl 4-(2-cyanoethenyl)-3-nitrobenzoate
CID 169484305

Frequently Asked Questions

What is the IUPAC name of ethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate?
The IUPAC name of ethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate (CID 174685959) is ethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate.
What is the SMILES notation for ethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate?
The canonical SMILES for ethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate is CCOC(=O)c1ccc(C2CCNCC2)c([N+](=O)[O-])c1.CCOC=O.
What is the InChIKey of ethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate?
The InChIKey is CMYQDGBFQPPPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4.C3H6O2/c1-2-20-14(17)11-3-4-12(13(9-11)16(18)19)10-5-7-15-8-6-10;1-2-5-3-4/h3-4,9-10,15H,2,5-8H2,1H3;3H,2H2,1H3.
What are the key properties of ethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate?
ethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate has a molecular weight of 352.39 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;ethyl 3-nitro-4-piperidin-4-ylbenzoate is sourced from PubChem (CID 174685959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).