ethyl 1-(2-nitrobenzoyl)piperidine-3-carboxylate

C15H18N2O5 — CID 2904165

IUPACethyl 1-(2-nitrobenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H18N2O5/c1-2-22-15(19)11-6-5-9-16(10-11)14(18)12-7-3-4-8-13(12)17(20)21/h3-4,7-8,11H,2,5-6,9-10H2,1H3
InChIKeyDNCBURBEGROCQJ-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.01
Rot. Bonds4

About ethyl 1-(2-nitrobenzoyl)piperidine-3-carboxylate

ethyl 1-(2-nitrobenzoyl)piperidine-3-carboxylate (PubChem CID 2904165) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is ethyl 1-(2-nitrobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-nitrobenzoyl)piperidine-3-carboxylate
PubChem CID2904165
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Nameethyl 1-(2-nitrobenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H18N2O5/c1-2-22-15(19)11-6-5-9-16(10-11)14(18)12-7-3-4-8-13(12)17(20)21/h3-4,7-8,11H,2,5-6,9-10H2,1H3
InChIKeyDNCBURBEGROCQJ-UHFFFAOYSA-N
XLogP2.01
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-nitrobenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-nitrobenzoyl)piperidine-3-carboxylate (CID 2904165) is ethyl 1-(2-nitrobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-nitrobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-nitrobenzoyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of ethyl 1-(2-nitrobenzoyl)piperidine-3-carboxylate?
The InChIKey is DNCBURBEGROCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-2-22-15(19)11-6-5-9-16(10-11)14(18)12-7-3-4-8-13(12)17(20)21/h3-4,7-8,11H,2,5-6,9-10H2,1H3.
What are the key properties of ethyl 1-(2-nitrobenzoyl)piperidine-3-carboxylate?
ethyl 1-(2-nitrobenzoyl)piperidine-3-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-nitrobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 2904165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).