2-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitropyridine

C17H21N3O3 — CID 96996561

IUPAC2-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitropyridine
SMILESCCc1ccc([C@@H]2C[C@@H](C)CCN2c2ncccc2[N+](=O)[O-])o1
InChIInChI=1S/C17H21N3O3/c1-3-13-6-7-16(23-13)15-11-12(2)8-10-19(15)17-14(20(21)22)5-4-9-18-17/h4-7,9,12,15H,3,8,10-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyWENGAHUEUSCZLE-WFASDCNBSA-N
MW315.37 g/mol
LogP4.12
Rot. Bonds4

About 2-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitropyridine

2-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitropyridine (PubChem CID 96996561) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitropyridine.

Molecular Properties

Compound Name2-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitropyridine
PubChem CID96996561
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitropyridine
SMILESCCc1ccc([C@@H]2C[C@@H](C)CCN2c2ncccc2[N+](=O)[O-])o1
InChIInChI=1S/C17H21N3O3/c1-3-13-6-7-16(23-13)15-11-12(2)8-10-19(15)17-14(20(21)22)5-4-9-18-17/h4-7,9,12,15H,3,8,10-11H2,1-2H3/t12-,15-/m0/s1
InChIKeyWENGAHUEUSCZLE-WFASDCNBSA-N
XLogP4.12
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.12
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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Related Compounds

4-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitrobenzenesulfonamide
CID 133332639
2-(2-methylaziridin-1-yl)-3-nitropyridine
CID 10921096
ethoxy-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitro-1H-pyridin-4-ylidene]methanolate
CID 170423261
4-chloro-6-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]pyrimidin-2-amine
CID 133332656
1-methyl-2-(3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 67142862
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
2-(2-naphthalen-1-ylpyrrolidin-1-yl)-3-nitropyridine
CID 133272284
2-[(2R)-2-(3-methylbutyl)piperidin-1-yl]-3-nitropyridine
CID 97014461
tert-butyl N-[[(2S)-1-(3-nitro-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 97174207
3-[1-(3-nitro-2-pyridinyl)piperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 133280198
2-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-5-nitropyridine
CID 133334695
1-[2-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 138038114

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitropyridine?
The IUPAC name of 2-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitropyridine (CID 96996561) is 2-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitropyridine.
What is the SMILES notation for 2-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitropyridine?
The canonical SMILES for 2-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitropyridine is CCc1ccc([C@@H]2C[C@@H](C)CCN2c2ncccc2[N+](=O)[O-])o1.
What is the InChIKey of 2-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitropyridine?
The InChIKey is WENGAHUEUSCZLE-WFASDCNBSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-3-13-6-7-16(23-13)15-11-12(2)8-10-19(15)17-14(20(21)22)5-4-9-18-17/h4-7,9,12,15H,3,8,10-11H2,1-2H3/t12-,15-/m0/s1.
What are the key properties of 2-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitropyridine?
2-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitropyridine has a molecular weight of 315.37 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitropyridine is sourced from PubChem (CID 96996561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).