ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate

C15H21N3O5 — CID 69177022

IUPACethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cccc(OC)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21N3O5/c1-3-23-15(19)17-9-7-11(8-10-17)16-12-5-4-6-13(22-2)14(12)18(20)21/h4-6,11,16H,3,7-10H2,1-2H3
InChIKeyLRHGRUDBBRXDFY-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.64
Rot. Bonds5

About ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate

ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate (PubChem CID 69177022) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate
PubChem CID69177022
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Nameethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cccc(OC)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21N3O5/c1-3-23-15(19)17-9-7-11(8-10-17)16-12-5-4-6-13(22-2)14(12)18(20)21/h4-6,11,16H,3,7-10H2,1-2H3
InChIKeyLRHGRUDBBRXDFY-UHFFFAOYSA-N
XLogP2.64
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.64
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

2-[4-(3-methoxy-2-nitroanilino)piperidin-1-yl]-N-methylacetamide
CID 122144880
ethyl 4-(2-methoxy-5-methylanilino)piperidine-1-carboxylate
CID 43761080
ethyl 4-(2-ethoxyanilino)piperidine-1-carboxylate
CID 43758190
ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
CID 22380652
ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 23374509
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
(3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone
CID 133307998
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417
ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate
CID 103079671
tert-butyl 4-(2-ethenyl-3-methoxyanilino)piperidine-1-carboxylate
CID 171103346
ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate
CID 126616999
ethyl 4-(2-benzoylanilino)piperidine-1-carboxylate
CID 13450696

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate (CID 69177022) is ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2cccc(OC)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate?
The InChIKey is LRHGRUDBBRXDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-3-23-15(19)17-9-7-11(8-10-17)16-12-5-4-6-13(22-2)14(12)18(20)21/h4-6,11,16H,3,7-10H2,1-2H3.
What are the key properties of ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate?
ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 69177022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).