ethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate

C15H20N2O5 — CID 50879094

IUPACethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1OC
InChIInChI=1S/C15H20N2O5/c1-3-22-15(18)11-9-13(17(19)20)12(10-14(11)21-2)16-7-5-4-6-8-16/h9-10H,3-8H2,1-2H3
InChIKeyLRPSHIDYZXSEET-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.77
Rot. Bonds5

About ethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate

ethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate (PubChem CID 50879094) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is ethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Nameethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate
PubChem CID50879094
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Nameethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1OC
InChIInChI=1S/C15H20N2O5/c1-3-22-15(18)11-9-13(17(19)20)12(10-14(11)21-2)16-7-5-4-6-8-16/h9-10H,3-8H2,1-2H3
InChIKeyLRPSHIDYZXSEET-UHFFFAOYSA-N
XLogP2.77
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
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-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 50879139
2-methoxy-5-nitro-4-piperidin-1-ylbenzohydrazide
CID 50879598
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 7922521
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 23821711
ethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate
CID 11237216
ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380
ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate
CID 170884816
1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
CID 169490477
(2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 4812826
1-(4,5-dimethoxy-2-nitrophenyl)piperidin-3-amine
CID 83007937

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate?
The IUPAC name of ethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate (CID 50879094) is ethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate.
What is the SMILES notation for ethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate?
The canonical SMILES for ethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate is CCOC(=O)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1OC.
What is the InChIKey of ethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate?
The InChIKey is LRPSHIDYZXSEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-3-22-15(18)11-9-13(17(19)20)12(10-14(11)21-2)16-7-5-4-6-8-16/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate?
ethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate has a molecular weight of 308.33 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 50879094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).