(2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one

C19H20N3O5+ — CID 7392901

IUPAC(2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
SMILESCC[C@H]1C(=O)C[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+]C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O5/c1-2-16-18(23)11-17(12-3-7-14(8-4-12)21(24)25)20-19(16)13-5-9-15(10-6-13)22(26)27/h3-10,16-17,19-20H,2,11H2,1H3/p+1/t16-,17-,19?/m0/s1
InChIKeyHWXXVUJFLTWVEW-YGYNJSFOSA-O
MW370.39 g/mol
LogP2.85
Rot. Bonds5

About (2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one

(2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one (PubChem CID 7392901) has the molecular formula C19H20N3O5+ and a molecular weight of 370.39 g/mol. Its IUPAC name is (2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one.

Molecular Properties

Compound Name(2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
PubChem CID7392901
Molecular FormulaC19H20N3O5+
Molecular Weight370.39 g/mol
Exact Mass370.14
IUPAC Name(2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
SMILESCC[C@H]1C(=O)C[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+]C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O5/c1-2-16-18(23)11-17(12-3-7-14(8-4-12)21(24)25)20-19(16)13-5-9-15(10-6-13)22(26)27/h3-10,16-17,19-20H,2,11H2,1H3/p+1/t16-,17-,19?/m0/s1
InChIKeyHWXXVUJFLTWVEW-YGYNJSFOSA-O
XLogP2.85
TPSA119.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
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

(NE)-N-[(2R,3S,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-ylidene]hydroxylamine
CID 7405463
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
(2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
CID 7409601
(2S,3S,5S,6R)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
CID 7409597
N-[3-ethyl-2,6-bis(4-nitrophenyl)piperidin-4-ylidene]hydroxylamine
CID 2870021
6-methyl-2-(4-nitrophenyl)-2,3-dihydropyran-4-one
CID 72760820
(2S,5S)-1-ethoxy-2,5-bis(4-nitrophenyl)-1lambda5-phospholane 1-oxide
CID 12966879
4-(4-nitrophenyl)azetidin-2-one
CID 55255418
4-(4-nitrophenyl)piperidine-2,6-dione
CID 53426303
5-acetyl-6-methyl-4-(4-nitrophenyl)-3,4-dihydropyran-2-one
CID 141454273
5-ethyl-3-methyl-2-(4-nitrophenyl)imidazolidin-4-one
CID 83262162
2-ethyl-2-methyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 81416095

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one?
The IUPAC name of (2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one (CID 7392901) is (2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one.
What is the SMILES notation for (2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one?
The canonical SMILES for (2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one is CC[C@H]1C(=O)C[C@@H](c2ccc([N+](=O)[O-])cc2)[NH2+]C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one?
The InChIKey is HWXXVUJFLTWVEW-YGYNJSFOSA-O. The full InChI is InChI=1S/C19H19N3O5/c1-2-16-18(23)11-17(12-3-7-14(8-4-12)21(24)25)20-19(16)13-5-9-15(10-6-13)22(26)27/h3-10,16-17,19-20H,2,11H2,1H3/p+1/t16-,17-,19?/m0/s1.
What are the key properties of (2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one?
(2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one has a molecular weight of 370.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6S)-3-ethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one is sourced from PubChem (CID 7392901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).