(2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine

C15H17N3O6 — CID 11905247

IUPAC(2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine
SMILESCC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2ccco2)N[C@H](c2ccco2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O6/c1-15(2)13(17(19)20)11(9-5-3-7-23-9)16-12(14(15)18(21)22)10-6-4-8-24-10/h3-8,11-14,16H,1-2H3/t11-,12-,13+,14+/m1/s1
InChIKeyWKSGTJWBIMDLLN-MQYQWHSLSA-N
MW335.32 g/mol
LogP2.58
Rot. Bonds4

About (2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine

(2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine (PubChem CID 11905247) has the molecular formula C15H17N3O6 and a molecular weight of 335.32 g/mol. Its IUPAC name is (2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine.

Molecular Properties

Compound Name(2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine
PubChem CID11905247
Molecular FormulaC15H17N3O6
Molecular Weight335.32 g/mol
Exact Mass335.11
IUPAC Name(2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine
SMILESCC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2ccco2)N[C@H](c2ccco2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O6/c1-15(2)13(17(19)20)11(9-5-3-7-23-9)16-12(14(15)18(21)22)10-6-4-8-24-10/h3-8,11-14,16H,1-2H3/t11-,12-,13+,14+/m1/s1
InChIKeyWKSGTJWBIMDLLN-MQYQWHSLSA-N
XLogP2.58
TPSA124.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2R,3R,5S,6S)-4,4-dimethyl-2,6-bis(2-methylphenyl)-3,5-dinitropiperidine
CID 7407644
2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine
CID 3132805
2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine
CID 2870060
7-(furan-2-yl)-2,2,4-trimethyl-6-nitro-1,3-dioxocan-5-ol
CID 71126122
4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol
CID 11918862
3-(furan-2-yl)-2,5,5-trimethyl-1,4-thiazinane 1-oxide
CID 66231336
(2S,4R,5S)-4-ethenyl-2-(furan-2-yl)-5-methyl-5-nitrooxane
CID 71517479
3,5-bis(furan-2-yl)-2,6-bis(furan-2-ylmethylidene)-4-methyl-4-nitrocyclohexan-1-one
CID 68546064
(3S,4S)-4-(furan-2-yl)-3-prop-1-en-2-ylazetidin-2-one
CID 131123234
7-(furan-2-yl)-5-hydroxy-6-nitrobicyclo[3.2.1]octan-2-one
CID 102205281
3-amino-4-(furan-2-yl)azetidin-2-one
CID 82417177
(3S,4R,5R)-5-(furan-2-yl)-4-nitrothiolan-3-ol
CID 102110345

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine?
The IUPAC name of (2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine (CID 11905247) is (2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine.
What is the SMILES notation for (2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine?
The canonical SMILES for (2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine is CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2ccco2)N[C@H](c2ccco2)[C@@H]1[N+](=O)[O-].
What is the InChIKey of (2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine?
The InChIKey is WKSGTJWBIMDLLN-MQYQWHSLSA-N. The full InChI is InChI=1S/C15H17N3O6/c1-15(2)13(17(19)20)11(9-5-3-7-23-9)16-12(14(15)18(21)22)10-6-4-8-24-10/h3-8,11-14,16H,1-2H3/t11-,12-,13+,14+/m1/s1.
What are the key properties of (2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine?
(2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine has a molecular weight of 335.32 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine is sourced from PubChem (CID 11905247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).