ethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate

C16H20N2O5 — CID 59796771

IUPACethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cccc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O5/c1-2-23-16(20)14(19)11-12-7-6-8-13(15(12)18(21)22)17-9-4-3-5-10-17/h6-8H,2-5,9-11H2,1H3
InChIKeyCKWLDHWJFIRFJM-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.26
Rot. Bonds6

About ethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate

ethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate (PubChem CID 59796771) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate
PubChem CID59796771
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nameethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1cccc(N2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O5/c1-2-23-16(20)14(19)11-12-7-6-8-13(15(12)18(21)22)17-9-4-3-5-10-17/h6-8H,2-5,9-11H2,1H3
InChIKeyCKWLDHWJFIRFJM-UHFFFAOYSA-N
XLogP2.26
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate
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(2-nitro-3-piperidin-1-ylphenyl)hydrazine
CID 80913842
ethyl 1-(3-fluoro-2-nitrophenyl)piperidine-2-carboxylate
CID 115539392
1-(2-nitro-3-phenylphenyl)piperidine
CID 139243136
ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate
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ethyl 2-nitro-3-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]benzoate
CID 86816649
3-(3-ethoxypiperidin-1-yl)-2-nitroaniline
CID 80805662
ethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate
CID 50879094
2-[4-(3-methyl-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
CID 102605159
ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate (CID 59796771) is ethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate is CCOC(=O)C(=O)Cc1cccc(N2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate?
The InChIKey is CKWLDHWJFIRFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-2-23-16(20)14(19)11-12-7-6-8-13(15(12)18(21)22)17-9-4-3-5-10-17/h6-8H,2-5,9-11H2,1H3.
What are the key properties of ethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate?
ethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate has a molecular weight of 320.35 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-nitro-3-piperidin-1-ylphenyl)-2-oxopropanoate is sourced from PubChem (CID 59796771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).