ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate

C13H17N3O4 — CID 60631682

IUPACethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O4/c1-2-20-13(17)10-5-8-15(9-6-10)12-11(16(18)19)4-3-7-14-12/h3-4,7,10H,2,5-6,8-9H2,1H3
InChIKeyPZFVUXCFUVKJKF-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.77
Rot. Bonds4

About ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate

ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate (PubChem CID 60631682) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
PubChem CID60631682
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Nameethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17N3O4/c1-2-20-13(17)10-5-8-15(9-6-10)12-11(16(18)19)4-3-7-14-12/h3-4,7,10H,2,5-6,8-9H2,1H3
InChIKeyPZFVUXCFUVKJKF-UHFFFAOYSA-N
XLogP1.77
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.77
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 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate
CID 103080492
ethyl 2-(4-ethoxycarbonylpiperidin-1-yl)pyridine-3-carboxylate
CID 71741541
benzene;ethyl 1-(2-ethynyl-5-nitropyrimidin-4-yl)piperidine-4-carboxylate
CID 87275254
ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate
CID 171316301
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]acetamide
CID 49430968
ethyl 1-[6-[(2-chloro-3-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23494253
ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
CID 142827395
2-(3-ethoxypiperidin-1-yl)-3-nitropyridine
CID 133274264
2-methoxy-1-[(2R)-2-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]azepan-1-yl]ethanone
CID 95342674
ethyl 1-[6-(3-methylphenyl)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 58216358

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate (CID 60631682) is ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate?
The InChIKey is PZFVUXCFUVKJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-20-13(17)10-5-8-15(9-6-10)12-11(16(18)19)4-3-7-14-12/h3-4,7,10H,2,5-6,8-9H2,1H3.
What are the key properties of ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate?
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate is sourced from PubChem (CID 60631682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).