ethyl 1-(4-carbamoyl-2-nitrophenyl)piperidine-4-carboxylate

C15H19N3O5 — CID 4969159

IUPACethyl 1-(4-carbamoyl-2-nitrophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19N3O5/c1-2-23-15(20)10-5-7-17(8-6-10)12-4-3-11(14(16)19)9-13(12)18(21)22/h3-4,9-10H,2,5-8H2,1H3,(H2,16,19)
InChIKeyGAIQFTLQZCZEDW-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.47
Rot. Bonds5

About ethyl 1-(4-carbamoyl-2-nitrophenyl)piperidine-4-carboxylate

ethyl 1-(4-carbamoyl-2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 4969159) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is ethyl 1-(4-carbamoyl-2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-carbamoyl-2-nitrophenyl)piperidine-4-carboxylate
PubChem CID4969159
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Nameethyl 1-(4-carbamoyl-2-nitrophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19N3O5/c1-2-23-15(20)10-5-7-17(8-6-10)12-4-3-11(14(16)19)9-13(12)18(21)22/h3-4,9-10H,2,5-8H2,1H3,(H2,16,19)
InChIKeyGAIQFTLQZCZEDW-UHFFFAOYSA-N
XLogP1.47
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-carbamoyl-2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-carbamoyl-2-nitrophenyl)piperidine-4-carboxylate (CID 4969159) is ethyl 1-(4-carbamoyl-2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-carbamoyl-2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-carbamoyl-2-nitrophenyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-(4-carbamoyl-2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is GAIQFTLQZCZEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-2-23-15(20)10-5-7-17(8-6-10)12-4-3-11(14(16)19)9-13(12)18(21)22/h3-4,9-10H,2,5-8H2,1H3,(H2,16,19).
What are the key properties of ethyl 1-(4-carbamoyl-2-nitrophenyl)piperidine-4-carboxylate?
ethyl 1-(4-carbamoyl-2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 321.33 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-carbamoyl-2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 4969159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).