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

C21H25N3O4 — CID 7407644

IUPAC(2R,3R,5S,6S)-4,4-dimethyl-2,6-bis(2-methylphenyl)-3,5-dinitropiperidine
SMILESCc1ccccc1[C@H]1N[C@@H](c2ccccc2C)[C@@H]([N+](=O)[O-])C(C)(C)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O4/c1-13-9-5-7-11-15(13)17-19(23(25)26)21(3,4)20(24(27)28)18(22-17)16-12-8-6-10-14(16)2/h5-12,17-20,22H,1-4H3/t17-,18+,19+,20-
InChIKeyBYFACTYMSQYNAL-JVSBHGNQSA-N
MW383.45 g/mol
LogP4.01
Rot. Bonds4

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

(2R,3R,5S,6S)-4,4-dimethyl-2,6-bis(2-methylphenyl)-3,5-dinitropiperidine (PubChem CID 7407644) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (2R,3R,5S,6S)-4,4-dimethyl-2,6-bis(2-methylphenyl)-3,5-dinitropiperidine.

Molecular Properties

Compound Name(2R,3R,5S,6S)-4,4-dimethyl-2,6-bis(2-methylphenyl)-3,5-dinitropiperidine
PubChem CID7407644
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(2R,3R,5S,6S)-4,4-dimethyl-2,6-bis(2-methylphenyl)-3,5-dinitropiperidine
SMILESCc1ccccc1[C@H]1N[C@@H](c2ccccc2C)[C@@H]([N+](=O)[O-])C(C)(C)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O4/c1-13-9-5-7-11-15(13)17-19(23(25)26)21(3,4)20(24(27)28)18(22-17)16-12-8-6-10-14(16)2/h5-12,17-20,22H,1-4H3/t17-,18+,19+,20-
InChIKeyBYFACTYMSQYNAL-JVSBHGNQSA-N
XLogP4.01
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.01
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

(2S,3R,5R,6S)-2,6-bis(furan-2-yl)-4,4-dimethyl-3,5-dinitropiperidine
CID 11905247
2,6-bis(4-bromophenyl)-4,4-dimethyl-3,5-dinitropiperidine
CID 3132805
4-bromo-2-[(2R,3R,5R,6R)-6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol
CID 11918862
4-bromo-2-[6-(5-bromo-2-hydroxyphenyl)-4,4-dimethyl-3,5-dinitropiperidin-2-yl]phenol
CID 3139600
2,6-bis(4-methoxyphenyl)-4,4-dimethyl-3,5-dinitropiperidine
CID 2870060
(2S,3S,5R,6R)-3,5-dimethyl-2,6-bis(2-methylphenyl)piperidin-4-one
CID 7171632
2-ethyl-3-(2-methylphenyl)aziridine
CID 123378717
6a-methyl-3-(2-methylphenyl)-6-nitro-4,4-dioxo-3,3a,5,6-tetrahydro-2H-thieno[3,2-c]pyrazole-1-carboxamide
CID 169448129
3-fluoro-2-(2-methylphenyl)pyrrolidine
CID 84718150
2,2-dimethyl-3-(2-methylphenyl)cyclopentan-1-one
CID 102201716
5-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 67931396
5-fluoro-5-methyl-2-(2-methylphenyl)piperidine
CID 84722431

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,6S)-4,4-dimethyl-2,6-bis(2-methylphenyl)-3,5-dinitropiperidine?
The IUPAC name of (2R,3R,5S,6S)-4,4-dimethyl-2,6-bis(2-methylphenyl)-3,5-dinitropiperidine (CID 7407644) is (2R,3R,5S,6S)-4,4-dimethyl-2,6-bis(2-methylphenyl)-3,5-dinitropiperidine.
What is the SMILES notation for (2R,3R,5S,6S)-4,4-dimethyl-2,6-bis(2-methylphenyl)-3,5-dinitropiperidine?
The canonical SMILES for (2R,3R,5S,6S)-4,4-dimethyl-2,6-bis(2-methylphenyl)-3,5-dinitropiperidine is Cc1ccccc1[C@H]1N[C@@H](c2ccccc2C)[C@@H]([N+](=O)[O-])C(C)(C)[C@H]1[N+](=O)[O-].
What is the InChIKey of (2R,3R,5S,6S)-4,4-dimethyl-2,6-bis(2-methylphenyl)-3,5-dinitropiperidine?
The InChIKey is BYFACTYMSQYNAL-JVSBHGNQSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-9-5-7-11-15(13)17-19(23(25)26)21(3,4)20(24(27)28)18(22-17)16-12-8-6-10-14(16)2/h5-12,17-20,22H,1-4H3/t17-,18+,19+,20-.
What are the key properties of (2R,3R,5S,6S)-4,4-dimethyl-2,6-bis(2-methylphenyl)-3,5-dinitropiperidine?
(2R,3R,5S,6S)-4,4-dimethyl-2,6-bis(2-methylphenyl)-3,5-dinitropiperidine has a molecular weight of 383.45 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6S)-4,4-dimethyl-2,6-bis(2-methylphenyl)-3,5-dinitropiperidine is sourced from PubChem (CID 7407644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).