ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate

C16H21N3O5 — CID 133360562

IUPACethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate
SMILESCCOC(=O)c1cc(N2CCC(NC(C)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O5/c1-3-24-16(21)14-10-13(4-5-15(14)19(22)23)18-8-6-12(7-9-18)17-11(2)20/h4-5,10,12H,3,6-9H2,1-2H3,(H,17,20)
InChIKeyBBLBPQDMBDTWFE-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.88
Rot. Bonds5

About ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate

ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate (PubChem CID 133360562) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate
PubChem CID133360562
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Nameethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate
SMILESCCOC(=O)c1cc(N2CCC(NC(C)=O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O5/c1-3-24-16(21)14-10-13(4-5-15(14)19(22)23)18-8-6-12(7-9-18)17-11(2)20/h4-5,10,12H,3,6-9H2,1-2H3,(H,17,20)
InChIKeyBBLBPQDMBDTWFE-UHFFFAOYSA-N
XLogP1.88
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
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

ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid
CID 122064608
ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate
CID 133360805
N-[1-(3-formyl-4-nitrophenyl)piperidin-4-yl]acetamide
CID 19086846
1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 122058970
ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 133360841
1-(3-ethoxycarbonyl-4-nitrophenyl)-5-methylpiperidine-3-carboxylic acid
CID 122106954
ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate
CID 175096707
1-[5-[4-(hydroxymethyl)piperidin-1-yl]-2-nitrophenyl]ethanone
CID 104613497
2-methyl-N-[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]benzamide
CID 47053984
methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate
CID 56788013
(3R)-4-(3-ethoxycarbonyl-4-nitrophenyl)-3-ethylpiperazine-1-carboxylic acid
CID 175104628

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate?
The IUPAC name of ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate (CID 133360562) is ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate.
What is the SMILES notation for ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate?
The canonical SMILES for ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate is CCOC(=O)c1cc(N2CCC(NC(C)=O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate?
The InChIKey is BBLBPQDMBDTWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-3-24-16(21)14-10-13(4-5-15(14)19(22)23)18-8-6-12(7-9-18)17-11(2)20/h4-5,10,12H,3,6-9H2,1-2H3,(H,17,20).
What are the key properties of ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate?
ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate has a molecular weight of 335.36 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate is sourced from PubChem (CID 133360562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).